(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide

C26H30ClN9O4S — CID 90033784

IUPAC(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide
SMILESC[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O
InChIInChI=1S/C26H30ClN9O4S/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40)/b10-7+/t18-,22-,24-/m0/s1
InChIKeyZTVWUADOYUCSOA-QFRTYVPDSA-N
MW600.11 g/mol
LogP1.15
Rot. Bonds7

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 90033784) has the molecular formula C26H30ClN9O4S and a molecular weight of 600.11 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide
PubChem CID90033784
Molecular FormulaC26H30ClN9O4S
Molecular Weight600.11 g/mol
Exact Mass599.18
IUPAC Name(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide
SMILESC[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O
InChIInChI=1S/C26H30ClN9O4S/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40)/b10-7+/t18-,22-,24-/m0/s1
InChIKeyZTVWUADOYUCSOA-QFRTYVPDSA-N
XLogP1.15
TPSA159.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.11
LogP ≤ 51.15
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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Related Compounds

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CID 10165288
N-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10230057
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 25167018
methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 59401924
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 59402125
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332934
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CID 53325004
(2S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide
CID 72550187
(2R,4S)-4-[[4-(2-carbamoyl-4-fluorophenyl)phenyl]methyl]-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 156458752
1-N-(3-chlorophenyl)-2-N-[3-methyl-4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 3219837

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide (CID 90033784) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide is C[C@H]1CN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CCN1S(N)(=O)=O.
What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is ZTVWUADOYUCSOA-QFRTYVPDSA-N. The full InChI is InChI=1S/C26H30ClN9O4S/c1-18-15-33(11-12-36(18)41(28,39)40)22-14-24(26(38)30-21-5-3-2-4-6-21)34(16-22)25(37)10-7-19-13-20(27)8-9-23(19)35-17-29-31-32-35/h2-10,13,17-18,22,24H,11-12,14-16H2,1H3,(H,30,38)(H2,28,39,40)/b10-7+/t18-,22-,24-/m0/s1.
What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 600.11 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-[(3S)-3-methyl-4-sulfamoylpiperazin-1-yl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90033784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).