methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate

C28H21ClN8O5 — CID 59402027

About methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate

methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate (PubChem CID 59402027) has the molecular formula C28H21ClN8O5 and a molecular weight of 584.98 g/mol. Its IUPAC name is methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate
• PubChem CID: 59402027
• Molecular Formula: C28H21ClN8O5
• Molecular Weight: 584.98 g/mol
• Exact Mass: 584.13
• IUPAC Name: methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate
• SMILES: COC(=O)Nc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C#Cc3cc(Cl)ccc3-n3cnnn3)noc12
• InChI: InChI=1S/C28H21ClN8O5/c1-41-28(40)32-21-9-5-8-20-25(21)42-34-26(20)33-27(39)22(14-17-6-3-2-4-7-17)31-24(38)13-10-18-15-19(29)11-12-23(18)37-16-30-35-36-37/h2-9,11-12,15-16,22H,14H2,1H3,(H,31,38)(H,32,40)(H,33,34,39)/t22-/m0/s1
• InChIKey: HQFDZSMMORDPJI-QFIPXVFZSA-N
• XLogP: 3.35
• TPSA: 166.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate?

The IUPAC name of methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate (CID 59402027) is methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate?

The canonical SMILES for methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate is COC(=O)Nc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C#Cc3cc(Cl)ccc3-n3cnnn3)noc12.

What is the InChIKey of methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate?

The InChIKey is HQFDZSMMORDPJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21ClN8O5/c1-41-28(40)32-21-9-5-8-20-25(21)42-34-26(20)33-27(39)22(14-17-6-3-2-4-7-17)31-24(38)13-10-18-15-19(29)11-12-23(18)37-16-30-35-36-37/h2-9,11-12,15-16,22H,14H2,1H3,(H,31,38)(H,32,40)(H,33,34,39)/t22-/m0/s1.

What are the key properties of methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate?

methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate has a molecular weight of 584.98 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynoylamino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-7-yl]carbamate is sourced from PubChem (CID 59402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).