(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C23H39N7O8 — CID 101021357

About (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 101021357) has the molecular formula C23H39N7O8 and a molecular weight of 541.61 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 101021357
• Molecular Formula: C23H39N7O8
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.29
• IUPAC Name: (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C23H39N7O8/c1-12(26-14(3)31)20(35)29-16(11-18(32)33)23(38)30-10-6-8-17(30)22(37)27-13(2)21(36)28-15(19(25)34)7-4-5-9-24/h12-13,15-17H,4-11,24H2,1-3H3,(H2,25,34)(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t12-,13-,15-,16-,17-/m0/s1
• InChIKey: DFTRWCLRAJUIBC-PTTAZLHSSA-N
• XLogP: -2.93
• TPSA: 243.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
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 (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 101021357) is (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is DFTRWCLRAJUIBC-PTTAZLHSSA-N. The full InChI is InChI=1S/C23H39N7O8/c1-12(26-14(3)31)20(35)29-16(11-18(32)33)23(38)30-10-6-8-17(30)22(37)27-13(2)21(36)28-15(19(25)34)7-4-5-9-24/h12-13,15-17H,4-11,24H2,1-3H3,(H2,25,34)(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t12-,13-,15-,16-,17-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 541.61 g/mol, XLogP of -2.93, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 101021357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).