butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C38H45N3O7 — CID 89313239

About butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 89313239) has the molecular formula C38H45N3O7 and a molecular weight of 655.79 g/mol. Its IUPAC name is butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 89313239
• Molecular Formula: C38H45N3O7
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• SMILES: C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H45N3O7/c1-4-5-21-46-34(42)24-33(41-37(45)47-25-30-19-13-8-14-20-30)36(44)40-31(22-28-15-9-6-10-16-28)27(2)39-32(35(43)38(3)26-48-38)23-29-17-11-7-12-18-29/h6-20,31-33,39H,2,4-5,21-26H2,1,3H3,(H,40,44)(H,41,45)/t31-,32-,33-,38+/m0/s1
• InChIKey: HWLHPXOPKLDCKS-ZZUYEWEESA-N
• XLogP: 4.81
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 89313239) is butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCCCC)NC(=O)OCc1ccccc1.

What is the InChIKey of butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is HWLHPXOPKLDCKS-ZZUYEWEESA-N. The full InChI is InChI=1S/C38H45N3O7/c1-4-5-21-46-34(42)24-33(41-37(45)47-25-30-19-13-8-14-20-30)36(44)40-31(22-28-15-9-6-10-16-28)27(2)39-32(35(43)38(3)26-48-38)23-29-17-11-7-12-18-29/h6-20,31-33,39H,2,4-5,21-26H2,1,3H3,(H,40,44)(H,41,45)/t31-,32-,33-,38+/m0/s1.

What are the key properties of butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 655.79 g/mol, XLogP of 4.81, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 89313239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).