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

C28H28ClN7O3 — CID 68734978

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

methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate (PubChem CID 68734978) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 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-phenylpropyl]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-phenylpropyl]amino]phenyl]methyl]carbamate
• PubChem CID: 68734978
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate
• SMILES: COC(=O)NCc1ccc(NC[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C28H28ClN7O3/c1-39-28(38)31-17-21-7-11-24(12-8-21)30-18-25(15-20-5-3-2-4-6-20)33-27(37)14-9-22-16-23(29)10-13-26(22)36-19-32-34-35-36/h2-14,16,19,25,30H,15,17-18H2,1H3,(H,31,38)(H,33,37)/b14-9+/t25-/m0/s1
• InChIKey: IDJMFERPNWSNMF-SXAZAVRTSA-N
• XLogP: 4.02
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.02
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-phenylpropyl]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-phenylpropyl]amino]phenyl]methyl]carbamate (CID 68734978) is methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]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-phenylpropyl]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-phenylpropyl]amino]phenyl]methyl]carbamate is COC(=O)NCc1ccc(NC[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-phenylpropyl]amino]phenyl]methyl]carbamate?

The InChIKey is IDJMFERPNWSNMF-SXAZAVRTSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-39-28(38)31-17-21-7-11-24(12-8-21)30-18-25(15-20-5-3-2-4-6-20)33-27(37)14-9-22-16-23(29)10-13-26(22)36-19-32-34-35-36/h2-14,16,19,25,30H,15,17-18H2,1H3,(H,31,38)(H,33,37)/b14-9+/t25-/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-phenylpropyl]amino]phenyl]methyl]carbamate?

methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate has a molecular weight of 546.03 g/mol, XLogP of 4.02, 11 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-phenylpropyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 68734978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).