(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C26H39N5O5 — CID 67562087

About (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 67562087) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67562087
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H39N5O5/c1-5-10-18(21(33)24(35)29-16-20(32)28-15-17-11-7-6-8-12-17)30-23(34)19-13-9-14-31(19)25(36)22(27)26(2,3)4/h6-8,11-12,18-19,22H,5,9-10,13-16,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,34)/t18?,19-,22?/m0/s1
• InChIKey: AAYHESJRPAYNCU-LVIWNVNYSA-N
• XLogP: 0.64
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 67562087) is (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1.

What is the InChIKey of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is AAYHESJRPAYNCU-LVIWNVNYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-5-10-18(21(33)24(35)29-16-20(32)28-15-17-11-7-6-8-12-17)30-23(34)19-13-9-14-31(19)25(36)22(27)26(2,3)4/h6-8,11-12,18-19,22H,5,9-10,13-16,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,34)/t18?,19-,22?/m0/s1.

What are the key properties of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67562087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).