(3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H61N9O9 — CID 164855441

About (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 164855441) has the molecular formula C46H61N9O9 and a molecular weight of 884.05 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 164855441
• Molecular Formula: C46H61N9O9
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.46
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)CCCNC(=O)CCCN
• InChI: InChI=1S/C46H61N9O9/c1-3-4-18-38(45(63)54-36(27-42(59)60)44(62)53-35(43(48)61)25-30-14-9-13-29-12-5-6-15-32(29)30)55(2)46(64)37(26-31-28-51-34-17-8-7-16-33(31)34)52-41(58)21-24-50-40(57)20-11-23-49-39(56)19-10-22-47/h5-9,12-17,28,35-38,51H,3-4,10-11,18-27,47H2,1-2H3,(H2,48,61)(H,49,56)(H,50,57)(H,52,58)(H,53,62)(H,54,63)(H,59,60)/t35-,36-,37-,38-/m0/s1
• InChIKey: YGPWHTQJHKNIRB-ZQWQDMLBSA-N
• XLogP: 1.68
• TPSA: 288.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	9
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 (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 164855441) is (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)CCCNC(=O)CCCN.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YGPWHTQJHKNIRB-ZQWQDMLBSA-N. The full InChI is InChI=1S/C46H61N9O9/c1-3-4-18-38(45(63)54-36(27-42(59)60)44(62)53-35(43(48)61)25-30-14-9-13-29-12-5-6-15-32(29)30)55(2)46(64)37(26-31-28-51-34-17-8-7-16-33(31)34)52-41(58)21-24-50-40(57)20-11-23-49-39(56)19-10-22-47/h5-9,12-17,28,35-38,51H,3-4,10-11,18-27,47H2,1-2H3,(H2,48,61)(H,49,56)(H,50,57)(H,52,58)(H,53,62)(H,54,63)(H,59,60)/t35-,36-,37-,38-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 884.05 g/mol, XLogP of 1.68, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[4-(4-aminobutanoylamino)butanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).