12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide

C51H85N5O6 — CID 148795679

About 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide

12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide (PubChem CID 148795679) has the molecular formula C51H85N5O6 and a molecular weight of 864.27 g/mol. Its IUPAC name is 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide.

Molecular Properties

• Compound Name: 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide
• PubChem CID: 148795679
• Molecular Formula: C51H85N5O6
• Molecular Weight: 864.27 g/mol
• Exact Mass: 863.65
• IUPAC Name: 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCCCCCCCC(=O)CC[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C51H85N5O6/c1-11-37(2)47(60)53-46(51(7,8)9)49(62)56-33-22-26-41(56)36-54(34-31-39-23-17-16-18-24-39)45(59)28-20-15-13-12-14-19-27-42(57)30-29-40-25-21-32-55(40)48(61)43(50(4,5)6)35-44(58)38(3)52-10/h16-18,23-24,37-38,40-41,43,46,52H,11-15,19-22,25-36H2,1-10H3,(H,53,60)/t37-,38+,40+,41+,43-,46-/m1/s1
• InChIKey: ONAQDARTGFLTAK-HZJYEJLXSA-N
• XLogP: 8.32
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.27
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide?

The IUPAC name of 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide (CID 148795679) is 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide.

What is the SMILES notation for 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide?

The canonical SMILES for 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCCCCCCCC(=O)CC[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide?

The InChIKey is ONAQDARTGFLTAK-HZJYEJLXSA-N. The full InChI is InChI=1S/C51H85N5O6/c1-11-37(2)47(60)53-46(51(7,8)9)49(62)56-33-22-26-41(56)36-54(34-31-39-23-17-16-18-24-39)45(59)28-20-15-13-12-14-19-27-42(57)30-29-40-25-21-32-55(40)48(61)43(50(4,5)6)35-44(58)38(3)52-10/h16-18,23-24,37-38,40-41,43,46,52H,11-15,19-22,25-36H2,1-10H3,(H,53,60)/t37-,38+,40+,41+,43-,46-/m1/s1.

What are the key properties of 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide?

12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide has a molecular weight of 864.27 g/mol, XLogP of 8.32, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10-oxo-N-(2-phenylethyl)dodecanamide is sourced from PubChem (CID 148795679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).