(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide

C32H34ClN5O6S — CID 59056286

IUPAC(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H]2CCCN(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc4ccccc4c3)C2=O)cc1Cl)C1CC1
InChIInChI=1S/C32H34ClN5O6S/c33-25-18-24(13-14-26(25)35-30(40)21-9-10-21)45(43,44)36-27-7-3-15-37(32(27)42)19-29(39)38-16-4-8-28(38)31(41)34-23-12-11-20-5-1-2-6-22(20)17-23/h1-2,5-6,11-14,17-18,21,27-28,36H,3-4,7-10,15-16,19H2,(H,34,41)(H,35,40)/t27-,28-/m0/s1
InChIKeyATFIJIVQANPFIF-NSOVKSMOSA-N
MW652.17 g/mol
LogP3.74
Rot. Bonds9

About (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide

(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (PubChem CID 59056286) has the molecular formula C32H34ClN5O6S and a molecular weight of 652.17 g/mol. Its IUPAC name is (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
PubChem CID59056286
Molecular FormulaC32H34ClN5O6S
Molecular Weight652.17 g/mol
Exact Mass651.19
IUPAC Name(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H]2CCCN(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc4ccccc4c3)C2=O)cc1Cl)C1CC1
InChIInChI=1S/C32H34ClN5O6S/c33-25-18-24(13-14-26(25)35-30(40)21-9-10-21)45(43,44)36-27-7-3-15-37(32(27)42)19-29(39)38-16-4-8-28(38)31(41)34-23-12-11-20-5-1-2-6-22(20)17-23/h1-2,5-6,11-14,17-18,21,27-28,36H,3-4,7-10,15-16,19H2,(H,34,41)(H,35,40)/t27-,28-/m0/s1
InChIKeyATFIJIVQANPFIF-NSOVKSMOSA-N
XLogP3.74
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.17
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-[(4-amino-3-chlorophenyl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 20580844
1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 20580824
6-chloro-N-[(3S)-1-[2-[(4R)-5-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 91188639
(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 59056806
(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 90778310
1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 20580827
(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide
CID 91489011
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 20580880
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide (CID 59056286) is (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCCN(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc4ccccc4c3)C2=O)cc1Cl)C1CC1.
What is the InChIKey of (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The InChIKey is ATFIJIVQANPFIF-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34ClN5O6S/c33-25-18-24(13-14-26(25)35-30(40)21-9-10-21)45(43,44)36-27-7-3-15-37(32(27)42)19-29(39)38-16-4-8-28(38)31(41)34-23-12-11-20-5-1-2-6-22(20)17-23/h1-2,5-6,11-14,17-18,21,27-28,36H,3-4,7-10,15-16,19H2,(H,34,41)(H,35,40)/t27-,28-/m0/s1.
What are the key properties of (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 652.17 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3S)-3-[[3-chloro-4-(cyclopropanecarbonylamino)phenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59056286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).