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

C29H25ClFN7O5 — CID 59402150

IUPAC2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C29H25ClFN7O5/c1-37(16-27(40)41)29(43)22-10-9-21(15-23(22)31)33-28(42)24(13-18-5-3-2-4-6-18)34-26(39)12-7-19-14-20(30)8-11-25(19)38-17-32-35-36-38/h2-12,14-15,17,24H,13,16H2,1H3,(H,33,42)(H,34,39)(H,40,41)/b12-7+/t24-/m0/s1
InChIKeyQKCGBYGPLOPPOF-SZIFGRNDSA-N
MW606.01 g/mol
LogP2.99
Rot. Bonds11

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

2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid (PubChem CID 59402150) has the molecular formula C29H25ClFN7O5 and a molecular weight of 606.01 g/mol. Its IUPAC name is 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid
PubChem CID59402150
Molecular FormulaC29H25ClFN7O5
Molecular Weight606.01 g/mol
Exact Mass605.16
IUPAC Name2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C29H25ClFN7O5/c1-37(16-27(40)41)29(43)22-10-9-21(15-23(22)31)33-28(42)24(13-18-5-3-2-4-6-18)34-26(39)12-7-19-14-20(30)8-11-25(19)38-17-32-35-36-38/h2-12,14-15,17,24H,13,16H2,1H3,(H,33,42)(H,34,39)(H,40,41)/b12-7+/t24-/m0/s1
InChIKeyQKCGBYGPLOPPOF-SZIFGRNDSA-N
XLogP2.99
TPSA159.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.01
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid (CID 59402150) is 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.
What is the InChIKey of 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid?
The InChIKey is QKCGBYGPLOPPOF-SZIFGRNDSA-N. The full InChI is InChI=1S/C29H25ClFN7O5/c1-37(16-27(40)41)29(43)22-10-9-21(15-23(22)31)33-28(42)24(13-18-5-3-2-4-6-18)34-26(39)12-7-19-14-20(30)8-11-25(19)38-17-32-35-36-38/h2-12,14-15,17,24H,13,16H2,1H3,(H,33,42)(H,34,39)(H,40,41)/b12-7+/t24-/m0/s1.
What are the key properties of 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid?
2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid has a molecular weight of 606.01 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 59402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).