(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide

C31H40ClN5O5S — CID 143584784

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 143584784) has the molecular formula C31H40ClN5O5S and a molecular weight of 630.21 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143584784
• Molecular Formula: C31H40ClN5O5S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.24
• IUPAC Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: C/C=S(/C)N[C@H](C)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C31H40ClN5O5S/c1-4-43(3)36-20(2)31(40)37-18-23(41-19-21-12-14-22(32)15-13-21)17-26(37)29(39)34-25(10-7-8-16-33)28(38)30-35-24-9-5-6-11-27(24)42-30/h4-6,9,11-15,20,23,25-26,36H,7-8,10,16-19,33H2,1-3H3,(H,34,39)/t20-,23-,25+,26+,43?/m1/s1
• InChIKey: RHPOTRDYAYDHNJ-BNUWTSKESA-N
• XLogP: 4.08
• TPSA: 139.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 143584784) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide is C/C=S(/C)N[C@H](C)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RHPOTRDYAYDHNJ-BNUWTSKESA-N. The full InChI is InChI=1S/C31H40ClN5O5S/c1-4-43(3)36-20(2)31(40)37-18-23(41-19-21-12-14-22(32)15-13-21)17-26(37)29(39)34-25(10-7-8-16-33)28(38)30-35-24-9-5-6-11-27(24)42-30/h4-6,9,11-15,20,23,25-26,36H,7-8,10,16-19,33H2,1-3H3,(H,34,39)/t20-,23-,25+,26+,43?/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 630.21 g/mol, XLogP of 4.08, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143584784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).