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

C28H25ClN8O4 — CID 68736308

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

methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate (PubChem CID 68736308) has the molecular formula C28H25ClN8O4 and a molecular weight of 573.01 g/mol. Its IUPAC name is methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate
• PubChem CID: 68736308
• Molecular Formula: C28H25ClN8O4
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.17
• IUPAC Name: methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate
• SMILES: COC(=O)Nc1cccc2c(NC[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)noc12
• InChI: InChI=1S/C28H25ClN8O4/c1-40-28(39)33-23-9-5-8-22-26(23)41-34-27(22)30-16-21(14-18-6-3-2-4-7-18)32-25(38)13-10-19-15-20(29)11-12-24(19)37-17-31-35-36-37/h2-13,15,17,21H,14,16H2,1H3,(H,30,34)(H,32,38)(H,33,39)/b13-10+/t21-/m0/s1
• InChIKey: FYYDQKWCDJZVTC-BGVYSJOJSA-N
• XLogP: 4.49
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate (CID 68736308) is methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate.

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

The canonical SMILES for methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate is COC(=O)Nc1cccc2c(NC[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)noc12.

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

The InChIKey is FYYDQKWCDJZVTC-BGVYSJOJSA-N. The full InChI is InChI=1S/C28H25ClN8O4/c1-40-28(39)33-23-9-5-8-22-26(23)41-34-27(22)30-16-21(14-18-6-3-2-4-7-18)32-25(38)13-10-19-15-20(29)11-12-24(19)37-17-31-35-36-37/h2-13,15,17,21H,14,16H2,1H3,(H,30,34)(H,32,38)(H,33,39)/b13-10+/t21-/m0/s1.

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

methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate has a molecular weight of 573.01 g/mol, XLogP of 4.49, 10 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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]-1,2-benzoxazol-7-yl]carbamate is sourced from PubChem (CID 68736308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).