(3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C22H38N8O8 — CID 87931420

About (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 87931420) has the molecular formula C22H38N8O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 87931420
• Molecular Formula: C22H38N8O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.28
• IUPAC Name: (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: C=CCN(CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)[C@H](C)N
• InChI: InChI=1S/C22H38N8O8/c1-3-8-30(22(38)13(2)24)12-18(33)26-10-16(31)29-15(9-19(34)35)21(37)27-11-17(32)28-14(20(25)36)6-4-5-7-23/h3,13-15H,1,4-12,23-24H2,2H3,(H2,25,36)(H,26,33)(H,27,37)(H,28,32)(H,29,31)(H,34,35)/t13-,14-,15-/m0/s1
• InChIKey: RRQPWQVWBULPON-KKUMJFAQSA-N
• XLogP: -4.36
• TPSA: 269.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 87931420) is (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is C=CCN(CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)[C@H](C)N.

What is the InChIKey of (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is RRQPWQVWBULPON-KKUMJFAQSA-N. The full InChI is InChI=1S/C22H38N8O8/c1-3-8-30(22(38)13(2)24)12-18(33)26-10-16(31)29-15(9-19(34)35)21(37)27-11-17(32)28-14(20(25)36)6-4-5-7-23/h3,13-15H,1,4-12,23-24H2,2H3,(H2,25,36)(H,26,33)(H,27,37)(H,28,32)(H,29,31)(H,34,35)/t13-,14-,15-/m0/s1.

What are the key properties of (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 542.59 g/mol, XLogP of -4.36, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[2-[[(2S)-2-aminopropanoyl]-prop-2-enylamino]acetyl]amino]acetyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87931420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).