(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-[(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]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

C169H227N47O35 — CID 118720360

IUPAC(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-[(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]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
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]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C169H227N47O35/c1-4-6-37-112(194-96(3)217)146(230)206-123-79-134(218)178-59-19-17-42-116(199-153(237)120(76-104-82-182-110-40-15-13-36-108(104)110)203-149(233)115(44-21-61-180-169(173)174)198-151(235)118(74-98-55-57-100-32-9-11-34-102(100)72-98)200-154(238)121(204-156(123)240)77-105-83-175-94-192-105)167(251)216-70-30-53-133(216)166(250)191-93-144(228)215-69-29-52-132(215)165(249)190-92-143(227)214-68-28-51-131(214)164(248)189-91-142(226)213-67-27-50-130(213)163(247)188-90-141(225)212-66-26-49-129(212)162(246)187-89-140(224)211-65-25-48-128(211)161(245)186-88-139(223)210-64-24-47-127(210)160(244)185-87-138(222)209-63-23-46-126(209)159(243)184-86-137(221)208-62-22-45-125(208)158(242)183-85-136(220)195-113(38-7-5-2)147(231)207-124-80-135(219)177-58-18-16-41-111(145(170)229)196-152(236)119(75-103-81-181-109-39-14-12-35-107(103)109)202-148(232)114(43-20-60-179-168(171)172)197-150(234)117(73-97-54-56-99-31-8-10-33-101(99)71-97)201-155(239)122(205-157(124)241)78-106-84-176-95-193-106/h8-15,31-36,39-40,54-57,71-72,81-84,94-95,111-133,181-182H,4-7,16-30,37-38,41-53,58-70,73-80,85-93H2,1-3H3,(H2,170,229)(H,175,192)(H,176,193)(H,177,219)(H,178,218)(H,183,242)(H,184,243)(H,185,244)(H,186,245)(H,187,246)(H,188,247)(H,189,248)(H,190,249)(H,191,250)(H,194,217)(H,195,220)(H,196,236)(H,197,234)(H,198,235)(H,199,237)(H,200,238)(H,201,239)(H,202,232)(H,203,233)(H,204,240)(H,205,241)(H,206,230)(H,207,231)(H4,171,172,179)(H4,173,174,180)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1
InChIKeyVAJPBXWNOPMJRQ-UWRCCEBVSA-N
MW3476.97 g/mol
LogP-7.30
Rot. Bonds61

About (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-[(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]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

(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-[(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]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 (PubChem CID 118720360) has the molecular formula C169H227N47O35 and a molecular weight of 3476.97 g/mol. Its IUPAC name is (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-[(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]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.

Molecular Properties

Compound Name(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-[(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]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
PubChem CID118720360
Molecular FormulaC169H227N47O35
Molecular Weight3476.97 g/mol
Exact Mass3474.74
IUPAC Name(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-[(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]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
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]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C169H227N47O35/c1-4-6-37-112(194-96(3)217)146(230)206-123-79-134(218)178-59-19-17-42-116(199-153(237)120(76-104-82-182-110-40-15-13-36-108(104)110)203-149(233)115(44-21-61-180-169(173)174)198-151(235)118(74-98-55-57-100-32-9-11-34-102(100)72-98)200-154(238)121(204-156(123)240)77-105-83-175-94-192-105)167(251)216-70-30-53-133(216)166(250)191-93-144(228)215-69-29-52-132(215)165(249)190-92-143(227)214-68-28-51-131(214)164(248)189-91-142(226)213-67-27-50-130(213)163(247)188-90-141(225)212-66-26-49-129(212)162(246)187-89-140(224)211-65-25-48-128(211)161(245)186-88-139(223)210-64-24-47-127(210)160(244)185-87-138(222)209-63-23-46-126(209)159(243)184-86-137(221)208-62-22-45-125(208)158(242)183-85-136(220)195-113(38-7-5-2)147(231)207-124-80-135(219)177-58-18-16-41-111(145(170)229)196-152(236)119(75-103-81-181-109-39-14-12-35-107(103)109)202-148(232)114(43-20-60-179-168(171)172)197-150(234)117(73-97-54-56-99-31-8-10-33-101(99)71-97)201-155(239)122(205-157(124)241)78-106-84-176-95-193-106/h8-15,31-36,39-40,54-57,71-72,81-84,94-95,111-133,181-182H,4-7,16-30,37-38,41-53,58-70,73-80,85-93H2,1-3H3,(H2,170,229)(H,175,192)(H,176,193)(H,177,219)(H,178,218)(H,183,242)(H,184,243)(H,185,244)(H,186,245)(H,187,246)(H,188,247)(H,189,248)(H,190,249)(H,191,250)(H,194,217)(H,195,220)(H,196,236)(H,197,234)(H,198,235)(H,199,237)(H,200,238)(H,201,239)(H,202,232)(H,203,233)(H,204,240)(H,205,241)(H,206,230)(H,207,231)(H4,171,172,179)(H4,173,174,180)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1
InChIKeyVAJPBXWNOPMJRQ-UWRCCEBVSA-N
XLogP-7.30
TPSA1166.12 Ų
H-Bond Donors36
H-Bond Acceptors39
Rotatable Bonds61
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003476.97
LogP ≤ 5-7.30
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1039

Analyze (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-[(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]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[(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]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?
The IUPAC name of (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-[(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]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 118720360) is (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-[(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]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.
What is the SMILES notation for (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-[(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]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?
The canonical SMILES for (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-[(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]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 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]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (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-[(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]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?
The InChIKey is VAJPBXWNOPMJRQ-UWRCCEBVSA-N. The full InChI is InChI=1S/C169H227N47O35/c1-4-6-37-112(194-96(3)217)146(230)206-123-79-134(218)178-59-19-17-42-116(199-153(237)120(76-104-82-182-110-40-15-13-36-108(104)110)203-149(233)115(44-21-61-180-169(173)174)198-151(235)118(74-98-55-57-100-32-9-11-34-102(100)72-98)200-154(238)121(204-156(123)240)77-105-83-175-94-192-105)167(251)216-70-30-53-133(216)166(250)191-93-144(228)215-69-29-52-132(215)165(249)190-92-143(227)214-68-28-51-131(214)164(248)189-91-142(226)213-67-27-50-130(213)163(247)188-90-141(225)212-66-26-49-129(212)162(246)187-89-140(224)211-65-25-48-128(211)161(245)186-88-139(223)210-64-24-47-127(210)160(244)185-87-138(222)209-63-23-46-126(209)159(243)184-86-137(221)208-62-22-45-125(208)158(242)183-85-136(220)195-113(38-7-5-2)147(231)207-124-80-135(219)177-58-18-16-41-111(145(170)229)196-152(236)119(75-103-81-181-109-39-14-12-35-107(103)109)202-148(232)114(43-20-60-179-168(171)172)197-150(234)117(73-97-54-56-99-31-8-10-33-101(99)71-97)201-155(239)122(205-157(124)241)78-106-84-176-95-193-106/h8-15,31-36,39-40,54-57,71-72,81-84,94-95,111-133,181-182H,4-7,16-30,37-38,41-53,58-70,73-80,85-93H2,1-3H3,(H2,170,229)(H,175,192)(H,176,193)(H,177,219)(H,178,218)(H,183,242)(H,184,243)(H,185,244)(H,186,245)(H,187,246)(H,188,247)(H,189,248)(H,190,249)(H,191,250)(H,194,217)(H,195,220)(H,196,236)(H,197,234)(H,198,235)(H,199,237)(H,200,238)(H,201,239)(H,202,232)(H,203,233)(H,204,240)(H,205,241)(H,206,230)(H,207,231)(H4,171,172,179)(H4,173,174,180)/t111-,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1.
What are the key properties of (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-[(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]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?
(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-[(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]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 has a molecular weight of 3476.97 g/mol, XLogP of -7.30, 61 rotatable bonds, 36 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[(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]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 is sourced from PubChem (CID 118720360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).