[4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate

C33H42N4O9 — CID 158299379

About [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate

[4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate (PubChem CID 158299379) has the molecular formula C33H42N4O9 and a molecular weight of 638.72 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate
• PubChem CID: 158299379
• Molecular Formula: C33H42N4O9
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.30
• IUPAC Name: [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate
• SMILES: COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(OC(N)=O)cc2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C33H42N4O9/c1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-24(16-22-4-8-25(43-3)9-5-22)31(41)36-27(30(40)33(2)20-45-33)17-23-6-10-26(11-7-23)46-32(34)42/h4-11,21,24,27H,12-20H2,1-3H3,(H2,34,42)(H,35,39)(H,36,41)/t21-,24+,27-,33+/m0/s1
• InChIKey: UUAXWSGOJJPRJM-HDWMDZEPSA-N
• XLogP: 1.19
• TPSA: 178.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
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 [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate?

The IUPAC name of [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate (CID 158299379) is [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate.

What is the SMILES notation for [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate?

The canonical SMILES for [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate is COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(OC(N)=O)cc2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate?

The InChIKey is UUAXWSGOJJPRJM-HDWMDZEPSA-N. The full InChI is InChI=1S/C33H42N4O9/c1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-24(16-22-4-8-25(43-3)9-5-22)31(41)36-27(30(40)33(2)20-45-33)17-23-6-10-26(11-7-23)46-32(34)42/h4-11,21,24,27H,12-20H2,1-3H3,(H2,34,42)(H,35,39)(H,36,41)/t21-,24+,27-,33+/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate?

[4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate has a molecular weight of 638.72 g/mol, XLogP of 1.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate is sourced from PubChem (CID 158299379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).