(2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide

C30H37N5O6S — CID 177200763

About (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide (PubChem CID 177200763) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide
• PubChem CID: 177200763
• Molecular Formula: C30H37N5O6S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide
• SMILES: COCCN(CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)SNC(=O)[C@@H]4CNCCCO4)cc3)cc21)C1COC1
• InChI: InChI=1S/C30H37N5O6S/c1-38-14-12-34(24-19-39-20-24)10-11-35-26-16-23(7-8-27(26)41-30(35)37)22-5-3-21(4-6-22)15-25(17-31)42-33-29(36)28-18-32-9-2-13-40-28/h3-8,16,24-25,28,32H,2,9-15,18-20H2,1H3,(H,33,36)/t25-,28-/m0/s1
• InChIKey: SMLMPJLWUJIMSN-LSYYVWMOSA-N
• XLogP: 2.19
• TPSA: 130.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide (CID 177200763) is (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide is COCCN(CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)SNC(=O)[C@@H]4CNCCCO4)cc3)cc21)C1COC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide?

The InChIKey is SMLMPJLWUJIMSN-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-38-14-12-34(24-19-39-20-24)10-11-35-26-16-23(7-8-27(26)41-30(35)37)22-5-3-21(4-6-22)15-25(17-31)42-33-29(36)28-18-32-9-2-13-40-28/h3-8,16,24-25,28,32H,2,9-15,18-20H2,1H3,(H,33,36)/t25-,28-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 2.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-[2-methoxyethyl(oxetan-3-yl)amino]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]sulfanyl-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177200763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).