(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C38H52N10O6S — CID 56599164

About (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 56599164) has the molecular formula C38H52N10O6S and a molecular weight of 776.97 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• PubChem CID: 56599164
• Molecular Formula: C38H52N10O6S
• Molecular Weight: 776.97 g/mol
• Exact Mass: 776.38
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• SMILES: CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C38H52N10O6S/c1-22(44-36(52)30(14-16-55-2)45-33(49)19-40)35(51)47-31(17-23-20-42-27-11-5-3-9-25(23)27)38(54)48-32(18-24-21-43-28-12-6-4-10-26(24)28)37(53)46-29(34(41)50)13-7-8-15-39/h3-6,9-12,20-22,29-32,42-43H,7-8,13-19,39-40H2,1-2H3,(H2,41,50)(H,44,52)(H,45,49)(H,46,53)(H,47,51)(H,48,54)/t22-,29-,30-,31+,32+/m0/s1
• InChIKey: XOFAMECAZQLMTC-BDVWHNFKSA-N
• XLogP: 0.20
• TPSA: 272.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.97
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 56599164) is (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The InChIKey is XOFAMECAZQLMTC-BDVWHNFKSA-N. The full InChI is InChI=1S/C38H52N10O6S/c1-22(44-36(52)30(14-16-55-2)45-33(49)19-40)35(51)47-31(17-23-20-42-27-11-5-3-9-25(23)27)38(54)48-32(18-24-21-43-28-12-6-4-10-26(24)28)37(53)46-29(34(41)50)13-7-8-15-39/h3-6,9-12,20-22,29-32,42-43H,7-8,13-19,39-40H2,1-2H3,(H2,41,50)(H,44,52)(H,45,49)(H,46,53)(H,47,51)(H,48,54)/t22-,29-,30-,31+,32+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 776.97 g/mol, XLogP of 0.20, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 56599164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).