(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C30H39ClN4O4S — CID 11433244

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C30H39ClN4O4S/c1-40(38,39)35(25-9-3-2-4-10-25)26-15-16-34(20-26)30(37)28(17-21-11-13-24(31)14-12-21)33-29(36)27-18-22-7-5-6-8-23(22)19-32-27/h5-8,11-14,25-28,32H,2-4,9-10,15-20H2,1H3,(H,33,36)/t26-,27+,28+/m0/s1
InChIKeyXHXRUXPRLHZLFC-UPRLRBBYSA-N
MW587.19 g/mol
LogP3.28
Rot. Bonds8

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11433244) has the molecular formula C30H39ClN4O4S and a molecular weight of 587.19 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11433244
Molecular FormulaC30H39ClN4O4S
Molecular Weight587.19 g/mol
Exact Mass586.24
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C30H39ClN4O4S/c1-40(38,39)35(25-9-3-2-4-10-25)26-15-16-34(20-26)30(37)28(17-21-11-13-24(31)14-12-21)33-29(36)27-18-22-7-5-6-8-23(22)19-32-27/h5-8,11-14,25-28,32H,2-4,9-10,15-20H2,1H3,(H,33,36)/t26-,27+,28+/m0/s1
InChIKeyXHXRUXPRLHZLFC-UPRLRBBYSA-N
XLogP3.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11433244) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is XHXRUXPRLHZLFC-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H39ClN4O4S/c1-40(38,39)35(25-9-3-2-4-10-25)26-15-16-34(20-26)30(37)28(17-21-11-13-24(31)14-12-21)33-29(36)27-18-22-7-5-6-8-23(22)19-32-27/h5-8,11-14,25-28,32H,2-4,9-10,15-20H2,1H3,(H,33,36)/t26-,27+,28+/m0/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11433244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).