(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C163H222N46O37 — CID 118720366

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C163H222N46O37/c1-4-6-36-106(140(225)199-116-75-128(212)171-56-18-17-40-105(139(164)224)189-147(232)113(71-97-76-174-103-38-15-13-34-101(97)103)196-142(227)108(41-19-57-172-162(165)166)190-146(231)112(70-94-52-53-95-32-11-12-33-96(95)68-94)195-149(234)115(198-150(116)235)74-100-79-170-91-186-100)188-129(213)80-176-152(237)119-43-21-59-201(119)130(214)81-177-153(238)120-44-22-60-202(120)131(215)82-178-154(239)121-45-23-61-203(121)132(216)83-179-155(240)122-46-24-62-204(122)133(217)84-180-156(241)123-47-25-63-205(123)134(218)85-181-157(242)124-48-26-64-206(124)135(219)86-182-158(243)125-49-27-65-207(125)136(220)87-183-159(244)126-50-28-66-208(126)137(221)88-184-160(245)127-51-29-67-209(127)161(246)117(72-98-77-175-104-39-16-14-35-102(98)104)200-143(228)109(42-20-58-173-163(167)168)191-145(230)111(69-93-30-9-8-10-31-93)194-148(233)114(73-99-78-169-90-185-99)197-144(229)110(54-55-138(222)223)193-141(226)107(37-7-5-2)192-151(236)118(89-210)187-92(3)211/h8-16,30-35,38-39,52-53,68,76-79,90-91,105-127,174-175,210H,4-7,17-29,36-37,40-51,54-67,69-75,80-89H2,1-3H3,(H2,164,224)(H,169,185)(H,170,186)(H,171,212)(H,176,237)(H,177,238)(H,178,239)(H,179,240)(H,180,241)(H,181,242)(H,182,243)(H,183,244)(H,184,245)(H,187,211)(H,188,213)(H,189,232)(H,190,231)(H,191,230)(H,192,236)(H,193,226)(H,194,233)(H,195,234)(H,196,227)(H,197,229)(H,198,235)(H,199,225)(H,200,228)(H,222,223)(H4,165,166,172)(H4,167,168,173)/t105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKeyMRMPTGSAABPDDZ-AJNZTQQNSA-N
MW3417.85 g/mol
LogP-9.28
Rot. Bonds75

About (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118720366) has the molecular formula C163H222N46O37 and a molecular weight of 3417.85 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID118720366
Molecular FormulaC163H222N46O37
Molecular Weight3417.85 g/mol
Exact Mass3415.69
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C163H222N46O37/c1-4-6-36-106(140(225)199-116-75-128(212)171-56-18-17-40-105(139(164)224)189-147(232)113(71-97-76-174-103-38-15-13-34-101(97)103)196-142(227)108(41-19-57-172-162(165)166)190-146(231)112(70-94-52-53-95-32-11-12-33-96(95)68-94)195-149(234)115(198-150(116)235)74-100-79-170-91-186-100)188-129(213)80-176-152(237)119-43-21-59-201(119)130(214)81-177-153(238)120-44-22-60-202(120)131(215)82-178-154(239)121-45-23-61-203(121)132(216)83-179-155(240)122-46-24-62-204(122)133(217)84-180-156(241)123-47-25-63-205(123)134(218)85-181-157(242)124-48-26-64-206(124)135(219)86-182-158(243)125-49-27-65-207(125)136(220)87-183-159(244)126-50-28-66-208(126)137(221)88-184-160(245)127-51-29-67-209(127)161(246)117(72-98-77-175-104-39-16-14-35-102(98)104)200-143(228)109(42-20-58-173-163(167)168)191-145(230)111(69-93-30-9-8-10-31-93)194-148(233)114(73-99-78-169-90-185-99)197-144(229)110(54-55-138(222)223)193-141(226)107(37-7-5-2)192-151(236)118(89-210)187-92(3)211/h8-16,30-35,38-39,52-53,68,76-79,90-91,105-127,174-175,210H,4-7,17-29,36-37,40-51,54-67,69-75,80-89H2,1-3H3,(H2,164,224)(H,169,185)(H,170,186)(H,171,212)(H,176,237)(H,177,238)(H,178,239)(H,179,240)(H,180,241)(H,181,242)(H,182,243)(H,183,244)(H,184,245)(H,187,211)(H,188,213)(H,189,232)(H,190,231)(H,191,230)(H,192,236)(H,193,226)(H,194,233)(H,195,234)(H,196,227)(H,197,229)(H,198,235)(H,199,225)(H,200,228)(H,222,223)(H4,165,166,172)(H4,167,168,173)/t105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKeyMRMPTGSAABPDDZ-AJNZTQQNSA-N
XLogP-9.28
TPSA1194.55 Ų
H-Bond Donors37
H-Bond Acceptors40
Rotatable Bonds75
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003417.85
LogP ≤ 5-9.28
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1040

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 118720361
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 118720355
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 118720353
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 11700946
(2S)-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[2-(hexadecanoylamino)acetyl]amino]pentanediamide
CID 91019809
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 127047209
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 162675582
(2S)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]pentanediamide
CID 155561757
5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid
CID 91293244
16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 91094573
(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 131674998
(3S)-3-acetamido-4-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-carbamoyl-5-(1H-indol-3-ylmethyl)-2,8-bis(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 118724480

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118720366) is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MRMPTGSAABPDDZ-AJNZTQQNSA-N. The full InChI is InChI=1S/C163H222N46O37/c1-4-6-36-106(140(225)199-116-75-128(212)171-56-18-17-40-105(139(164)224)189-147(232)113(71-97-76-174-103-38-15-13-34-101(97)103)196-142(227)108(41-19-57-172-162(165)166)190-146(231)112(70-94-52-53-95-32-11-12-33-96(95)68-94)195-149(234)115(198-150(116)235)74-100-79-170-91-186-100)188-129(213)80-176-152(237)119-43-21-59-201(119)130(214)81-177-153(238)120-44-22-60-202(120)131(215)82-178-154(239)121-45-23-61-203(121)132(216)83-179-155(240)122-46-24-62-204(122)133(217)84-180-156(241)123-47-25-63-205(123)134(218)85-181-157(242)124-48-26-64-206(124)135(219)86-182-158(243)125-49-27-65-207(125)136(220)87-183-159(244)126-50-28-66-208(126)137(221)88-184-160(245)127-51-29-67-209(127)161(246)117(72-98-77-175-104-39-16-14-35-102(98)104)200-143(228)109(42-20-58-173-163(167)168)191-145(230)111(69-93-30-9-8-10-31-93)194-148(233)114(73-99-78-169-90-185-99)197-144(229)110(54-55-138(222)223)193-141(226)107(37-7-5-2)192-151(236)118(89-210)187-92(3)211/h8-16,30-35,38-39,52-53,68,76-79,90-91,105-127,174-175,210H,4-7,17-29,36-37,40-51,54-67,69-75,80-89H2,1-3H3,(H2,164,224)(H,169,185)(H,170,186)(H,171,212)(H,176,237)(H,177,238)(H,178,239)(H,179,240)(H,180,241)(H,181,242)(H,182,243)(H,183,244)(H,184,245)(H,187,211)(H,188,213)(H,189,232)(H,190,231)(H,191,230)(H,192,236)(H,193,226)(H,194,233)(H,195,234)(H,196,227)(H,197,229)(H,198,235)(H,199,225)(H,200,228)(H,222,223)(H4,165,166,172)(H4,167,168,173)/t105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3417.85 g/mol, XLogP of -9.28, 75 rotatable bonds, 37 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[(2S)-2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-23-carbamoyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118720366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).