(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C39H60N8O10S — CID 69488066

About (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 69488066) has the molecular formula C39H60N8O10S and a molecular weight of 833.02 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 69488066
• Molecular Formula: C39H60N8O10S
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.42
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CCCCCN)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C39H60N8O10S/c1-7-24(4)35(38(53)44-34(23(2)3)39(54)55)45-37(52)28(18-20-31(41)48)43-36(51)27(42-32(49)17-9-8-10-22-40)19-21-33(50)46-58(56,57)30-16-12-13-25-26(30)14-11-15-29(25)47(5)6/h11-16,23-24,27-28,34-35H,7-10,17-22,40H2,1-6H3,(H2,41,48)(H,42,49)(H,43,51)(H,44,53)(H,45,52)(H,46,50)(H,54,55)/t24-,27-,28-,34-,35-/m0/s1
• InChIKey: CYBAHQCOQWUJRM-JRORBUBNSA-N
• XLogP: 1.00
• TPSA: 289.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 69488066) is (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CCCCCN)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is CYBAHQCOQWUJRM-JRORBUBNSA-N. The full InChI is InChI=1S/C39H60N8O10S/c1-7-24(4)35(38(53)44-34(23(2)3)39(54)55)45-37(52)28(18-20-31(41)48)43-36(51)27(42-32(49)17-9-8-10-22-40)19-21-33(50)46-58(56,57)30-16-12-13-25-26(30)14-11-15-29(25)47(5)6/h11-16,23-24,27-28,34-35H,7-10,17-22,40H2,1-6H3,(H2,41,48)(H,42,49)(H,43,51)(H,44,53)(H,45,52)(H,46,50)(H,54,55)/t24-,27-,28-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 833.02 g/mol, XLogP of 1.00, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).