N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C29H42N4O5 — CID 56639803

About N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 56639803) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 56639803
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC(C)C
• InChI: InChI=1S/C29H42N4O5/c1-5-20(4)26(29(36)30-18-22-13-9-10-14-24(22)37-19(2)3)33-27(34)23(17-21-11-7-6-8-12-21)32-28(35)25-15-16-31-38-25/h9-10,13-16,19-21,23,26H,5-8,11-12,17-18H2,1-4H3,(H,30,36)(H,32,35)(H,33,34)/t20-,23-,26-/m0/s1
• InChIKey: MKVWVXZNCXKOBF-CHZKFRDHSA-N
• XLogP: 4.38
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 56639803) is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC(C)C.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is MKVWVXZNCXKOBF-CHZKFRDHSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-5-20(4)26(29(36)30-18-22-13-9-10-14-24(22)37-19(2)3)33-27(34)23(17-21-11-7-6-8-12-21)32-28(35)25-15-16-31-38-25/h9-10,13-16,19-21,23,26H,5-8,11-12,17-18H2,1-4H3,(H,30,36)(H,32,35)(H,33,34)/t20-,23-,26-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 56639803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).