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

C29H26ClN11O4 — CID 59402009

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

2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (PubChem CID 59402009) has the molecular formula C29H26ClN11O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
• PubChem CID: 59402009
• Molecular Formula: C29H26ClN11O4
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.19
• IUPAC Name: 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)OCCc2nn[nH]n2)cc1
• InChI: InChI=1S/C29H26ClN11O4/c30-21-7-12-25(41-18-31-37-40-41)20(17-21)6-13-27(42)34-24(16-19-4-2-1-3-5-19)28(43)32-22-8-10-23(11-9-22)33-29(44)45-15-14-26-35-38-39-36-26/h1-13,17-18,24H,14-16H2,(H,32,43)(H,33,44)(H,34,42)(H,35,36,38,39)/b13-6+/t24-/m0/s1
• InChIKey: XNTSGIKEZAINCI-FCHBTLIASA-N
• XLogP: 3.00
• TPSA: 194.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate (CID 59402009) is 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate.

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

The canonical SMILES for 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)OCCc2nn[nH]n2)cc1.

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

The InChIKey is XNTSGIKEZAINCI-FCHBTLIASA-N. The full InChI is InChI=1S/C29H26ClN11O4/c30-21-7-12-25(41-18-31-37-40-41)20(17-21)6-13-27(42)34-24(16-19-4-2-1-3-5-19)28(43)32-22-8-10-23(11-9-22)33-29(44)45-15-14-26-35-38-39-36-26/h1-13,17-18,24H,14-16H2,(H,32,43)(H,33,44)(H,34,42)(H,35,36,38,39)/b13-6+/t24-/m0/s1.

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

2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate has a molecular weight of 628.05 g/mol, XLogP of 3.00, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59402009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).