tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C29H38N4O5 — CID 54475906

About tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54475906) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 54475906
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccc(C#N)cc1)[C@H](C)C(N)=O
• InChI: InChI=1S/C29H38N4O5/c1-18-14-23(34)15-19(2)24(18)16-25(32-28(37)38-29(4,5)6)27(36)33(20(3)26(31)35)13-7-8-21-9-11-22(17-30)12-10-21/h9-12,14-15,20,25,34H,7-8,13,16H2,1-6H3,(H2,31,35)(H,32,37)/t20-,25+/m1/s1
• InChIKey: XLOCBUHIRPBCQD-NLFFAJNJSA-N
• XLogP: 3.65
• TPSA: 145.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 54475906) is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccc(C#N)cc1)[C@H](C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XLOCBUHIRPBCQD-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-14-23(34)15-19(2)24(18)16-25(32-28(37)38-29(4,5)6)27(36)33(20(3)26(31)35)13-7-8-21-9-11-22(17-30)12-10-21/h9-12,14-15,20,25,34H,7-8,13,16H2,1-6H3,(H2,31,35)(H,32,37)/t20-,25+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54475906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).