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

C32H29ClN8O3 — CID 68737758

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

pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate (PubChem CID 68737758) has the molecular formula C32H29ClN8O3 and a molecular weight of 609.09 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate
• PubChem CID: 68737758
• Molecular Formula: C32H29ClN8O3
• Molecular Weight: 609.09 g/mol
• Exact Mass: 608.21
• IUPAC Name: pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H](CNc1ccc(NC(=O)OCc2ccccn2)cc1)Cc1ccccc1
• InChI: InChI=1S/C32H29ClN8O3/c33-25-10-15-30(41-22-36-39-40-41)24(19-25)9-16-31(42)37-29(18-23-6-2-1-3-7-23)20-35-26-11-13-27(14-12-26)38-32(43)44-21-28-8-4-5-17-34-28/h1-17,19,22,29,35H,18,20-21H2,(H,37,42)(H,38,43)/b16-9+/t29-/m0/s1
• InChIKey: ABDZBBMFOGHSFZ-ATKXTZNESA-N
• XLogP: 5.31
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.09
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate (CID 68737758) is pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate.

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

The canonical SMILES for pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H](CNc1ccc(NC(=O)OCc2ccccn2)cc1)Cc1ccccc1.

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

The InChIKey is ABDZBBMFOGHSFZ-ATKXTZNESA-N. The full InChI is InChI=1S/C32H29ClN8O3/c33-25-10-15-30(41-22-36-39-40-41)24(19-25)9-16-31(42)37-29(18-23-6-2-1-3-7-23)20-35-26-11-13-27(14-12-26)38-32(43)44-21-28-8-4-5-17-34-28/h1-17,19,22,29,35H,18,20-21H2,(H,37,42)(H,38,43)/b16-9+/t29-/m0/s1.

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

pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate has a molecular weight of 609.09 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate is sourced from PubChem (CID 68737758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).