(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C27H32N6O5S — CID 102009794

IUPAC(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C27H32N6O5S/c1-19-8-5-6-12-24(19)39(37,38)32-27(36)31-22(16-20-9-3-2-4-10-20)26(35)33-15-7-11-23(33)25(34)29-14-13-21-17-28-18-30-21/h2-6,8-10,12,17-18,22-23H,7,11,13-16H2,1H3,(H,28,30)(H,29,34)(H2,31,32,36)/t22-,23-/m0/s1
InChIKeyMIHFUVPXNVGZFJ-GOTSBHOMSA-N
MW552.66 g/mol
LogP1.67
Rot. Bonds10

About (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 102009794) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID102009794
Molecular FormulaC27H32N6O5S
Molecular Weight552.66 g/mol
Exact Mass552.22
IUPAC Name(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C27H32N6O5S/c1-19-8-5-6-12-24(19)39(37,38)32-27(36)31-22(16-20-9-3-2-4-10-20)26(35)33-15-7-11-23(33)25(34)29-14-13-21-17-28-18-30-21/h2-6,8-10,12,17-18,22-23H,7,11,13-16H2,1H3,(H,28,30)(H,29,34)(H2,31,32,36)/t22-,23-/m0/s1
InChIKeyMIHFUVPXNVGZFJ-GOTSBHOMSA-N
XLogP1.67
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496098
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19758791
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19953476
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 134825648
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18495699
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427221
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18259847
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902642

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 102009794) is (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MIHFUVPXNVGZFJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-19-8-5-6-12-24(19)39(37,38)32-27(36)31-22(16-20-9-3-2-4-10-20)26(35)33-15-7-11-23(33)25(34)29-14-13-21-17-28-18-30-21/h2-6,8-10,12,17-18,22-23H,7,11,13-16H2,1H3,(H,28,30)(H,29,34)(H2,31,32,36)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102009794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).