1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea

C34H44Cl2N4O8S2 — CID 67486721

IUPAC1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea
SMILESCNC(=O)N(C(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1)N(C(=O)NC)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C34H44Cl2N4O8S2/c1-37-33(43)39(31(41)25(17-21-9-5-6-10-21)23-13-15-29(27(35)19-23)49(3,45)46)40(34(44)38-2)32(42)26(18-22-11-7-8-12-22)24-14-16-30(28(36)20-24)50(4,47)48/h13-16,19-22,25-26H,5-12,17-18H2,1-4H3,(H,37,43)(H,38,44)/t25-,26?/m1/s1
InChIKeyWXWFRMBPUFBKIO-DCWQJPKNSA-N
MW771.79 g/mol
LogP6.08
Rot. Bonds10

About 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea

1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea (PubChem CID 67486721) has the molecular formula C34H44Cl2N4O8S2 and a molecular weight of 771.79 g/mol. Its IUPAC name is 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea.

Molecular Properties

Compound Name1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea
PubChem CID67486721
Molecular FormulaC34H44Cl2N4O8S2
Molecular Weight771.79 g/mol
Exact Mass770.20
IUPAC Name1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea
SMILESCNC(=O)N(C(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1)N(C(=O)NC)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C34H44Cl2N4O8S2/c1-37-33(43)39(31(41)25(17-21-9-5-6-10-21)23-13-15-29(27(35)19-23)49(3,45)46)40(34(44)38-2)32(42)26(18-22-11-7-8-12-22)24-14-16-30(28(36)20-24)50(4,47)48/h13-16,19-22,25-26H,5-12,17-18H2,1-4H3,(H,37,43)(H,38,44)/t25-,26?/m1/s1
InChIKeyWXWFRMBPUFBKIO-DCWQJPKNSA-N
XLogP6.08
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.79
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
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2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-4-ylpropanamide
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(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
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CID 23394564
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-ethylpyrazol-3-yl)propanamide
CID 24889669
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide
CID 77300481
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-quinolin-2-ylpropanamide
CID 10276120
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CID 67189955
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[3-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 69361210
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea?
The IUPAC name of 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea (CID 67486721) is 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea.
What is the SMILES notation for 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea?
The canonical SMILES for 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea is CNC(=O)N(C(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1)N(C(=O)NC)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea?
The InChIKey is WXWFRMBPUFBKIO-DCWQJPKNSA-N. The full InChI is InChI=1S/C34H44Cl2N4O8S2/c1-37-33(43)39(31(41)25(17-21-9-5-6-10-21)23-13-15-29(27(35)19-23)49(3,45)46)40(34(44)38-2)32(42)26(18-22-11-7-8-12-22)24-14-16-30(28(36)20-24)50(4,47)48/h13-16,19-22,25-26H,5-12,17-18H2,1-4H3,(H,37,43)(H,38,44)/t25-,26?/m1/s1.
What are the key properties of 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea?
1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea has a molecular weight of 771.79 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea is sourced from PubChem (CID 67486721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).