3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid

C29H25ClFN7O5 — CID 59401934

About 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid

3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid (PubChem CID 59401934) has the molecular formula C29H25ClFN7O5 and a molecular weight of 606.01 g/mol. Its IUPAC name is 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid
• PubChem CID: 59401934
• Molecular Formula: C29H25ClFN7O5
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.16
• IUPAC Name: 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
• InChI: InChI=1S/C29H25ClFN7O5/c30-20-7-10-25(38-17-33-36-37-38)19(15-20)6-11-26(39)35-24(14-18-4-2-1-3-5-18)29(43)34-21-8-9-22(23(31)16-21)28(42)32-13-12-27(40)41/h1-11,15-17,24H,12-14H2,(H,32,42)(H,34,43)(H,35,39)(H,40,41)/b11-6+/t24-/m0/s1
• InChIKey: LRJSDZYSQDKBFW-YDSNZTKKSA-N
• XLogP: 3.04
• TPSA: 168.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
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 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid (CID 59401934) is 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.

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

The InChIKey is LRJSDZYSQDKBFW-YDSNZTKKSA-N. The full InChI is InChI=1S/C29H25ClFN7O5/c30-20-7-10-25(38-17-33-36-37-38)19(15-20)6-11-26(39)35-24(14-18-4-2-1-3-5-18)29(43)34-21-8-9-22(23(31)16-21)28(42)32-13-12-27(40)41/h1-11,15-17,24H,12-14H2,(H,32,42)(H,34,43)(H,35,39)(H,40,41)/b11-6+/t24-/m0/s1.

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

3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid has a molecular weight of 606.01 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 59401934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).