N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide

C62H100N6O6 — CID 152902720

About N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide

N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide (PubChem CID 152902720) has the molecular formula C62H100N6O6 and a molecular weight of 1025.52 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide
• PubChem CID: 152902720
• Molecular Formula: C62H100N6O6
• Molecular Weight: 1025.52 g/mol
• Exact Mass: 1024.77
• IUPAC Name: N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCCc1ccccc1)C(=O)CCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C62H100N6O6/c1-11-47(2)58(72)64-57(62(7,8)9)60(74)68-43-29-37-52(68)46-66(41-27-25-35-50-32-20-17-21-33-50)56(71)39-23-15-13-12-14-22-38-55(70)65(40-26-24-34-49-30-18-16-19-31-49)45-51-36-28-42-67(51)59(73)53(61(4,5)6)44-54(69)48(3)63-10/h16-21,30-33,47-48,51-53,57,63H,11-15,22-29,34-46H2,1-10H3,(H,64,72)/t47-,48+,51+,52+,53-,57-/m1/s1
• InChIKey: UFQMAAIXFGSNBR-WJLXAARQSA-N
• XLogP: 10.60
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.52
LogP ≤ 5	10.60
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 N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide?

The IUPAC name of N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide (CID 152902720) is N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide.

What is the SMILES notation for N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide?

The canonical SMILES for N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCCCc1ccccc1)C(=O)CCCCCCCCC(=O)N(CCCCc1ccccc1)C[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 N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide?

The InChIKey is UFQMAAIXFGSNBR-WJLXAARQSA-N. The full InChI is InChI=1S/C62H100N6O6/c1-11-47(2)58(72)64-57(62(7,8)9)60(74)68-43-29-37-52(68)46-66(41-27-25-35-50-32-20-17-21-33-50)56(71)39-23-15-13-12-14-22-38-55(70)65(40-26-24-34-49-30-18-16-19-31-49)45-51-36-28-42-67(51)59(73)53(61(4,5)6)44-54(69)48(3)63-10/h16-21,30-33,47-48,51-53,57,63H,11-15,22-29,34-46H2,1-10H3,(H,64,72)/t47-,48+,51+,52+,53-,57-/m1/s1.

What are the key properties of N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide?

N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide has a molecular weight of 1025.52 g/mol, XLogP of 10.60, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(4-phenylbutyl)decanediamide is sourced from PubChem (CID 152902720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).