tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate

C29H34N6O4 — CID 67759962

About tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate (PubChem CID 67759962) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate
• PubChem CID: 67759962
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate
• SMILES: Cc1cccc(CNC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C29H34N6O4/c1-20-6-5-7-23(12-20)15-32-27(37)25(17-33-28(38)39-29(2,3)4)34-26(36)13-24-16-31-19-35(24)18-22-10-8-21(14-30)9-11-22/h5-12,16,19,25H,13,15,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t25-/m0/s1
• InChIKey: DWRGETUUTYSTLK-VWLOTQADSA-N
• XLogP: 2.98
• TPSA: 138.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate (CID 67759962) is tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate is Cc1cccc(CNC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)c1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate?

The InChIKey is DWRGETUUTYSTLK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-20-6-5-7-23(12-20)15-32-27(37)25(17-33-28(38)39-29(2,3)4)34-26(36)13-24-16-31-19-35(24)18-22-10-8-21(14-30)9-11-22/h5-12,16,19,25H,13,15,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate has a molecular weight of 530.63 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67759962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).