(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide

C24H42N6O5 — CID 73350280

About (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 73350280) has the molecular formula C24H42N6O5 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 73350280
• Molecular Formula: C24H42N6O5
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.32
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(N)=O)CCCCC1
• InChI: InChI=1S/C24H42N6O5/c1-15(2)14-18(29-20(32)17-9-10-19(31)27-17)21(33)28-16(8-4-7-13-25)22(34)30-24(23(26)35)11-5-3-6-12-24/h15-18H,3-14,25H2,1-2H3,(H2,26,35)(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t16-,17-,18-/m0/s1
• InChIKey: SODJHNCEZFAEFQ-BZSNNMDCSA-N
• XLogP: -0.29
• TPSA: 185.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 73350280) is (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(N)=O)CCCCC1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is SODJHNCEZFAEFQ-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H42N6O5/c1-15(2)14-18(29-20(32)17-9-10-19(31)27-17)21(33)28-16(8-4-7-13-25)22(34)30-24(23(26)35)11-5-3-6-12-24/h15-18H,3-14,25H2,1-2H3,(H2,26,35)(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of -0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[(1-carbamoylcyclohexyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 73350280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).