(4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

C91H130N20O22 — CID 130340116

About (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 130340116) has the molecular formula C91H130N20O22 and a molecular weight of 1856.16 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 130340116
• Molecular Formula: C91H130N20O22
• Molecular Weight: 1856.16 g/mol
• Exact Mass: 1854.97
• IUPAC Name: (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CC[C@@H](O)C1)C(N)=O)N(C)C(=O)[C@H](Cc1cn(CC(=O)O)c2ccccc12)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O
• InChI: InChI=1S/C91H130N20O22/c1-8-10-22-71(106(6)91(132)74(23-11-9-2)107(7)87(128)66(42-56-46-109(48-78(118)119)70-24-15-13-20-59(56)70)102-80(121)61(33-35-92)99-81(122)63(97-51-112)41-55-45-96-60-21-14-12-19-58(55)60)84(125)101-64(39-52(3)4)82(123)105-69(79(95)120)49-133-50-76(115)98-65(40-54-29-27-53(5)28-30-54)89(130)110-36-17-16-25-72(110)85(126)103-67(43-75(94)114)90(131)111-37-18-26-73(111)86(127)104-68(44-93)83(124)100-62(31-32-77(116)117)88(129)108-38-34-57(113)47-108/h12-15,19-21,24,27-30,45-46,51-52,57,61-69,71-74,96,113H,8-11,16-18,22-23,25-26,31-44,47-50,92-93H2,1-7H3,(H2,94,114)(H2,95,120)(H,97,112)(H,98,115)(H,99,122)(H,100,124)(H,101,125)(H,102,121)(H,103,126)(H,104,127)(H,105,123)(H,116,117)(H,118,119)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+/m1/s1
• InChIKey: VXVXELUAVPSKMJ-GTVHCICVSA-N
• XLogP: -1.87
• TPSA: 626.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.16
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (CID 130340116) is (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CC[C@@H](O)C1)C(N)=O)N(C)C(=O)[C@H](Cc1cn(CC(=O)O)c2ccccc12)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O.

What is the InChIKey of (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is VXVXELUAVPSKMJ-GTVHCICVSA-N. The full InChI is InChI=1S/C91H130N20O22/c1-8-10-22-71(106(6)91(132)74(23-11-9-2)107(7)87(128)66(42-56-46-109(48-78(118)119)70-24-15-13-20-59(56)70)102-80(121)61(33-35-92)99-81(122)63(97-51-112)41-55-45-96-60-21-14-12-19-58(55)60)84(125)101-64(39-52(3)4)82(123)105-69(79(95)120)49-133-50-76(115)98-65(40-54-29-27-53(5)28-30-54)89(130)110-36-17-16-25-72(110)85(126)103-67(43-75(94)114)90(131)111-37-18-26-73(111)86(127)104-68(44-93)83(124)100-62(31-32-77(116)117)88(129)108-38-34-57(113)47-108/h12-15,19-21,24,27-30,45-46,51-52,57,61-69,71-74,96,113H,8-11,16-18,22-23,25-26,31-44,47-50,92-93H2,1-7H3,(H2,94,114)(H2,95,120)(H,97,112)(H,98,115)(H,99,122)(H,100,124)(H,101,125)(H,102,121)(H,103,126)(H,104,127)(H,105,123)(H,116,117)(H,118,119)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1856.16 g/mol, XLogP of -1.87, 53 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-[1-(carboxymethyl)indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 130340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).