methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate

C28H26ClN7O4 — CID 59402142

About methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate

methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate (PubChem CID 59402142) has the molecular formula C28H26ClN7O4 and a molecular weight of 560.01 g/mol. Its IUPAC name is methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate
• PubChem CID: 59402142
• Molecular Formula: C28H26ClN7O4
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.17
• IUPAC Name: methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate
• SMILES: COC(=O)NCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C28H26ClN7O4/c1-40-28(39)30-17-20-7-11-23(12-8-20)32-27(38)24(15-19-5-3-2-4-6-19)33-26(37)14-9-21-16-22(29)10-13-25(21)36-18-31-34-35-36/h2-14,16,18,24H,15,17H2,1H3,(H,30,39)(H,32,38)(H,33,37)/b14-9+/t24-/m0/s1
• InChIKey: MOOGGEOSJRORSJ-WXQAMHPUSA-N
• XLogP: 3.55
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate (CID 59402142) is methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate is COC(=O)NCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate?

The InChIKey is MOOGGEOSJRORSJ-WXQAMHPUSA-N. The full InChI is InChI=1S/C28H26ClN7O4/c1-40-28(39)30-17-20-7-11-23(12-8-20)32-27(38)24(15-19-5-3-2-4-6-19)33-26(37)14-9-21-16-22(29)10-13-25(21)36-18-31-34-35-36/h2-14,16,18,24H,15,17H2,1H3,(H,30,39)(H,32,38)(H,33,37)/b14-9+/t24-/m0/s1.

What are the key properties of methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate?

methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate has a molecular weight of 560.01 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 59402142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).