3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

C38H60N8O8 — CID 59064994

About 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 59064994) has the molecular formula C38H60N8O8 and a molecular weight of 756.95 g/mol. Its IUPAC name is 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• PubChem CID: 59064994
• Molecular Formula: C38H60N8O8
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.45
• IUPAC Name: 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• SMILES: CCCCCCCCCC(=O)NC(CCCNC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C
• InChI: InChI=1S/C38H60N8O8/c1-5-6-7-8-9-10-11-18-33(48)43-28(17-14-19-40-4)35(51)44-29(20-25-23-41-27-16-13-12-15-26(25)27)37(53)45-30(21-32(39)47)38(54)46-31(22-34(49)50)36(52)42-24(2)3/h12-13,15-16,23-24,28-31,40-41H,5-11,14,17-22H2,1-4H3,(H2,39,47)(H,42,52)(H,43,48)(H,44,51)(H,45,53)(H,46,54)(H,49,50)
• InChIKey: SZAGSGPMWJYVHQ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 253.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The IUPAC name of 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 59064994) is 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

What is the SMILES notation for 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The canonical SMILES for 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is CCCCCCCCCC(=O)NC(CCCNC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C.

What is the InChIKey of 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The InChIKey is SZAGSGPMWJYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N8O8/c1-5-6-7-8-9-10-11-18-33(48)43-28(17-14-19-40-4)35(51)44-29(20-25-23-41-27-16-13-12-15-26(25)27)37(53)45-30(21-32(39)47)38(54)46-31(22-34(49)50)36(52)42-24(2)3/h12-13,15-16,23-24,28-31,40-41H,5-11,14,17-22H2,1-4H3,(H2,39,47)(H,42,52)(H,43,48)(H,44,51)(H,45,53)(H,46,54)(H,49,50).

What are the key properties of 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 756.95 g/mol, XLogP of 1.66, 27 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 59064994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).