N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

C29H37N7O7 — CID 73052356

About N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 73052356) has the molecular formula C29H37N7O7 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 73052356
• Molecular Formula: C29H37N7O7
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.28
• IUPAC Name: N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: COC[C@H](NC(=O)c1cc(Cc2ncn[nH]2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
• InChI: InChI=1S/C29H37N7O7/c1-17(2)10-20(25(37)29(3)15-42-29)32-26(38)21(11-18-8-6-5-7-9-18)33-28(40)23(14-41-4)34-27(39)22-12-19(43-36-22)13-24-30-16-31-35-24/h5-9,12,16-17,20-21,23H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,30,31,35)/t20-,21-,23-,29-/m0/s1
• InChIKey: ONFKKRBNWJCLPG-VSTIALENSA-N
• XLogP: 0.74
• TPSA: 193.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide (CID 73052356) is N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide is COC[C@H](NC(=O)c1cc(Cc2ncn[nH]2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1.

What is the InChIKey of N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is ONFKKRBNWJCLPG-VSTIALENSA-N. The full InChI is InChI=1S/C29H37N7O7/c1-17(2)10-20(25(37)29(3)15-42-29)32-26(38)21(11-18-8-6-5-7-9-18)33-28(40)23(14-41-4)34-27(39)22-12-19(43-36-22)13-24-30-16-31-35-24/h5-9,12,16-17,20-21,23H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,30,31,35)/t20-,21-,23-,29-/m0/s1.

What are the key properties of N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 0.74, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 73052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).