(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide

C50H76N8O5 — CID 18650053

About (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide

(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide (PubChem CID 18650053) has the molecular formula C50H76N8O5 and a molecular weight of 869.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
• PubChem CID: 18650053
• Molecular Formula: C50H76N8O5
• Molecular Weight: 869.21 g/mol
• Exact Mass: 868.59
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(C1CCCCC1)[C@](N)(C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C50H76N8O5/c1-54-42(34-37-19-8-3-9-20-37)47(61)55-41(25-14-15-27-51)48(62)58-28-16-26-43(58)45(59)44(39-23-12-5-13-24-39)50(53,46(60)40(52)33-36-17-6-2-7-18-36)49(63)57-31-29-56(30-32-57)35-38-21-10-4-11-22-38/h3-4,8-11,19-22,36,39-44,54H,2,5-7,12-18,23-35,51-53H2,1H3,(H,55,61)/t40-,41+,42+,43+,44?,50+/m1/s1
• InChIKey: IJZUXPHHVSEACI-WUKVOBKHSA-N
• XLogP: 4.10
• TPSA: 197.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.21
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide (CID 18650053) is (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(C1CCCCC1)[C@](N)(C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?

The InChIKey is IJZUXPHHVSEACI-WUKVOBKHSA-N. The full InChI is InChI=1S/C50H76N8O5/c1-54-42(34-37-19-8-3-9-20-37)47(61)55-41(25-14-15-27-51)48(62)58-28-16-26-43(58)45(59)44(39-23-12-5-13-24-39)50(53,46(60)40(52)33-36-17-6-2-7-18-36)49(63)57-31-29-56(30-32-57)35-38-21-10-4-11-22-38/h3-4,8-11,19-22,36,39-44,54H,2,5-7,12-18,23-35,51-53H2,1H3,(H,55,61)/t40-,41+,42+,43+,44?,50+/m1/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?

(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide has a molecular weight of 869.21 g/mol, XLogP of 4.10, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide is sourced from PubChem (CID 18650053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).