(3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid

C98H137N23O33 — CID 169434829

About (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid

(3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid (PubChem CID 169434829) has the molecular formula C98H137N23O33 and a molecular weight of 2165.30 g/mol. Its IUPAC name is (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid
• PubChem CID: 169434829
• Molecular Formula: C98H137N23O33
• Molecular Weight: 2165.30 g/mol
• Exact Mass: 2163.97
• IUPAC Name: (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NN1CCC[C@H]1C(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)C(=O)[C@H](CC(=O)O)NN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC
• InChI: InChI=1S/C98H137N23O33/c1-5-53(4)83(88(145)86(143)69-21-13-37-119(69)96(153)63(31-35-80(135)136)112-92(149)62(30-34-79(133)134)114-116-67(43-56-24-26-58(123)27-25-56)93(150)108-57(51-122)40-52(2)3)113-91(148)61(29-33-78(131)132)110-90(147)60(28-32-77(129)130)111-94(151)68(42-55-18-10-7-11-19-55)117-115-65(44-81(137)138)85(142)72(124)46-106-89(146)66(45-82(139)140)109-76(128)50-105-74(126)48-103-73(125)47-104-75(127)49-107-95(152)71-23-14-38-120(71)97(154)64(20-12-36-102-98(100)101)118-121-39-15-22-70(121)87(144)84(141)59(99)41-54-16-8-6-9-17-54/h6-11,16-19,24-27,51-53,57,59-71,83,114-118,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H,103,125)(H,104,127)(H,105,126)(H,106,146)(H,107,152)(H,108,150)(H,109,128)(H,110,147)(H,111,151)(H,112,149)(H,113,148)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H4,100,101,102)/t53-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,83-/m0/s1
• InChIKey: MSHQUHWEPFCTCI-GUJBXTQVSA-N
• XLogP: -7.40
• TPSA: 875.55 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 35
• Rotatable Bonds: 72
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.30
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid?

The IUPAC name of (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid (CID 169434829) is (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid.

What is the SMILES notation for (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid?

The canonical SMILES for (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid is [H]/N=C(\N)NCCC[C@H](NN1CCC[C@H]1C(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)C(=O)[C@H](CC(=O)O)NN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC.

What is the InChIKey of (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid?

The InChIKey is MSHQUHWEPFCTCI-GUJBXTQVSA-N. The full InChI is InChI=1S/C98H137N23O33/c1-5-53(4)83(88(145)86(143)69-21-13-37-119(69)96(153)63(31-35-80(135)136)112-92(149)62(30-34-79(133)134)114-116-67(43-56-24-26-58(123)27-25-56)93(150)108-57(51-122)40-52(2)3)113-91(148)61(29-33-78(131)132)110-90(147)60(28-32-77(129)130)111-94(151)68(42-55-18-10-7-11-19-55)117-115-65(44-81(137)138)85(142)72(124)46-106-89(146)66(45-82(139)140)109-76(128)50-105-74(126)48-103-73(125)47-104-75(127)49-107-95(152)71-23-14-38-120(71)97(154)64(20-12-36-102-98(100)101)118-121-39-15-22-70(121)87(144)84(141)59(99)41-54-16-8-6-9-17-54/h6-11,16-19,24-27,51-53,57,59-71,83,114-118,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H,103,125)(H,104,127)(H,105,126)(H,106,146)(H,107,152)(H,108,150)(H,109,128)(H,110,147)(H,111,151)(H,112,149)(H,113,148)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H4,100,101,102)/t53-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,83-/m0/s1.

What are the key properties of (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid?

(3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid has a molecular weight of 2165.30 g/mol, XLogP of -7.40, 72 rotatable bonds, 27 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-amino-2-oxo-4-phenylbutanoyl]pyrrolidin-1-yl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-[2-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(3S,4S)-1-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-4-methyl-1,2-dioxohexan-3-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4,5-dioxohexanoic acid is sourced from PubChem (CID 169434829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).