(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C100H141N31O23S3 — CID 72712703

IUPAC(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C100H141N31O23S3/c1-52(2)80(81(102)138)130-96(153)76-27-16-38-131(76)97(154)65(26-15-37-112-100(107)108)119-94(151)74(49-156)128-89(146)69(42-56-46-113-60-22-10-9-21-59(56)60)123-84(141)63(25-14-36-111-99(105)106)116-86(143)66(39-53-17-5-3-6-18-53)121-90(147)70(43-57-47-109-51-114-57)124-85(142)64(32-33-78(134)135)118-93(150)73(48-155)129-95(152)75(50-157)127-82(139)61(23-11-12-34-101)115-77(133)44-71-91(148)117-62(24-13-35-110-98(103)104)83(140)120-67(40-54-19-7-4-8-20-54)88(145)126-72(45-79(136)137)92(149)122-68(87(144)125-71)41-55-28-30-58(132)31-29-55/h3-10,17-22,28-31,46-47,51-52,61-76,80,113,132,155-157H,11-16,23-27,32-45,48-50,101H2,1-2H3,(H2,102,138)(H,109,114)(H,115,133)(H,116,143)(H,117,148)(H,118,150)(H,119,151)(H,120,140)(H,121,147)(H,122,149)(H,123,141)(H,124,142)(H,125,144)(H,126,145)(H,127,139)(H,128,146)(H,129,152)(H,130,153)(H,134,135)(H,136,137)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t61-,62-,63-,64-,65-,66+,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,80-/m0/s1
InChIKeyXVRNILHEFTZXOH-SFFUQUQASA-N
MW2241.62 g/mol
LogP-6.55
Rot. Bonds60

About (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 72712703) has the molecular formula C100H141N31O23S3 and a molecular weight of 2241.62 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID72712703
Molecular FormulaC100H141N31O23S3
Molecular Weight2241.62 g/mol
Exact Mass2240.00
IUPAC Name(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C100H141N31O23S3/c1-52(2)80(81(102)138)130-96(153)76-27-16-38-131(76)97(154)65(26-15-37-112-100(107)108)119-94(151)74(49-156)128-89(146)69(42-56-46-113-60-22-10-9-21-59(56)60)123-84(141)63(25-14-36-111-99(105)106)116-86(143)66(39-53-17-5-3-6-18-53)121-90(147)70(43-57-47-109-51-114-57)124-85(142)64(32-33-78(134)135)118-93(150)73(48-155)129-95(152)75(50-157)127-82(139)61(23-11-12-34-101)115-77(133)44-71-91(148)117-62(24-13-35-110-98(103)104)83(140)120-67(40-54-19-7-4-8-20-54)88(145)126-72(45-79(136)137)92(149)122-68(87(144)125-71)41-55-28-30-58(132)31-29-55/h3-10,17-22,28-31,46-47,51-52,61-76,80,113,132,155-157H,11-16,23-27,32-45,48-50,101H2,1-2H3,(H2,102,138)(H,109,114)(H,115,133)(H,116,143)(H,117,148)(H,118,150)(H,119,151)(H,120,140)(H,121,147)(H,122,149)(H,123,141)(H,124,142)(H,125,144)(H,126,145)(H,127,139)(H,128,146)(H,129,152)(H,130,153)(H,134,135)(H,136,137)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t61-,62-,63-,64-,65-,66+,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,80-/m0/s1
InChIKeyXVRNILHEFTZXOH-SFFUQUQASA-N
XLogP-6.55
TPSA880.02 Ų
H-Bond Donors35
H-Bond Acceptors29
Rotatable Bonds60
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002241.62
LogP ≤ 5-6.55
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 72712703) is (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XVRNILHEFTZXOH-SFFUQUQASA-N. The full InChI is InChI=1S/C100H141N31O23S3/c1-52(2)80(81(102)138)130-96(153)76-27-16-38-131(76)97(154)65(26-15-37-112-100(107)108)119-94(151)74(49-156)128-89(146)69(42-56-46-113-60-22-10-9-21-59(56)60)123-84(141)63(25-14-36-111-99(105)106)116-86(143)66(39-53-17-5-3-6-18-53)121-90(147)70(43-57-47-109-51-114-57)124-85(142)64(32-33-78(134)135)118-93(150)73(48-155)129-95(152)75(50-157)127-82(139)61(23-11-12-34-101)115-77(133)44-71-91(148)117-62(24-13-35-110-98(103)104)83(140)120-67(40-54-19-7-4-8-20-54)88(145)126-72(45-79(136)137)92(149)122-68(87(144)125-71)41-55-28-30-58(132)31-29-55/h3-10,17-22,28-31,46-47,51-52,61-76,80,113,132,155-157H,11-16,23-27,32-45,48-50,101H2,1-2H3,(H2,102,138)(H,109,114)(H,115,133)(H,116,143)(H,117,148)(H,118,150)(H,119,151)(H,120,140)(H,121,147)(H,122,149)(H,123,141)(H,124,142)(H,125,144)(H,126,145)(H,127,139)(H,128,146)(H,129,152)(H,130,153)(H,134,135)(H,136,137)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t61-,62-,63-,64-,65-,66+,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,80-/m0/s1.
What are the key properties of (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2241.62 g/mol, XLogP of -6.55, 60 rotatable bonds, 35 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[(2S,5S,8S,11S,14R)-8-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 72712703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).