4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid

C33H32ClFN6O5 — CID 156572083

IUPAC4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid
SMILESCN(C)CC(=O)CCc1cccc([C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C33H32ClFN6O5/c1-40(2)19-25(42)12-8-22-4-3-5-24(18-22)32(29(43)16-9-21-6-10-23(11-7-21)33(45)46)37-30(44)17-13-26-28(41-20-36-38-39-41)15-14-27(34)31(26)35/h3-7,10-11,13-15,17-18,20,32H,8-9,12,16,19H2,1-2H3,(H,37,44)(H,45,46)/b17-13+/t32-/m0/s1
InChIKeyFFXMVZTXPFFTMV-KWQWTKBTSA-N
MW647.11 g/mol
LogP4.29
Rot. Bonds15

About 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid

4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid (PubChem CID 156572083) has the molecular formula C33H32ClFN6O5 and a molecular weight of 647.11 g/mol. Its IUPAC name is 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid
PubChem CID156572083
Molecular FormulaC33H32ClFN6O5
Molecular Weight647.11 g/mol
Exact Mass646.21
IUPAC Name4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid
SMILESCN(C)CC(=O)CCc1cccc([C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C33H32ClFN6O5/c1-40(2)19-25(42)12-8-22-4-3-5-24(18-22)32(29(43)16-9-21-6-10-23(11-7-21)33(45)46)37-30(44)17-13-26-28(41-20-36-38-39-41)15-14-27(34)31(26)35/h3-7,10-11,13-15,17-18,20,32H,8-9,12,16,19H2,1-2H3,(H,37,44)(H,45,46)/b17-13+/t32-/m0/s1
InChIKeyFFXMVZTXPFFTMV-KWQWTKBTSA-N
XLogP4.29
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.11
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid?
The IUPAC name of 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid (CID 156572083) is 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid is CN(C)CC(=O)CCc1cccc([C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid?
The InChIKey is FFXMVZTXPFFTMV-KWQWTKBTSA-N. The full InChI is InChI=1S/C33H32ClFN6O5/c1-40(2)19-25(42)12-8-22-4-3-5-24(18-22)32(29(43)16-9-21-6-10-23(11-7-21)33(45)46)37-30(44)17-13-26-28(41-20-36-38-39-41)15-14-27(34)31(26)35/h3-7,10-11,13-15,17-18,20,32H,8-9,12,16,19H2,1-2H3,(H,37,44)(H,45,46)/b17-13+/t32-/m0/s1.
What are the key properties of 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid?
4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid has a molecular weight of 647.11 g/mol, XLogP of 4.29, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-[4-(dimethylamino)-3-oxobutyl]phenyl]-3-oxobutyl]benzoic acid is sourced from PubChem (CID 156572083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).