N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide

C31H35ClN4O5S — CID 69329822

IUPACN-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide
SMILESC[C@H](C(=O)N1CCCCC1CNC(=O)c1ccccc1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C31H35ClN4O5S/c1-21(30(38)36-16-7-6-10-26(36)20-33-29(37)22-8-4-3-5-9-22)35-17-15-28(31(35)39)34(2)42(40,41)27-14-12-23-18-25(32)13-11-24(23)19-27/h3-5,8-9,11-14,18-19,21,26,28H,6-7,10,15-17,20H2,1-2H3,(H,33,37)/t21-,26?,28+/m1/s1
InChIKeyYJJZLWDXKJPILU-PURKZLIMSA-N
MW611.16 g/mol
LogP3.91
Rot. Bonds8

About N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide

N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide (PubChem CID 69329822) has the molecular formula C31H35ClN4O5S and a molecular weight of 611.16 g/mol. Its IUPAC name is N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide
PubChem CID69329822
Molecular FormulaC31H35ClN4O5S
Molecular Weight611.16 g/mol
Exact Mass610.20
IUPAC NameN-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide
SMILESC[C@H](C(=O)N1CCCCC1CNC(=O)c1ccccc1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C31H35ClN4O5S/c1-21(30(38)36-16-7-6-10-26(36)20-33-29(37)22-8-4-3-5-9-22)35-17-15-28(31(35)39)34(2)42(40,41)27-14-12-23-18-25(32)13-11-24(23)19-27/h3-5,8-9,11-14,18-19,21,26,28H,6-7,10,15-17,20H2,1-2H3,(H,33,37)/t21-,26?,28+/m1/s1
InChIKeyYJJZLWDXKJPILU-PURKZLIMSA-N
XLogP3.91
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide (CID 69329822) is N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide is C[C@H](C(=O)N1CCCCC1CNC(=O)c1ccccc1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide?
The InChIKey is YJJZLWDXKJPILU-PURKZLIMSA-N. The full InChI is InChI=1S/C31H35ClN4O5S/c1-21(30(38)36-16-7-6-10-26(36)20-33-29(37)22-8-4-3-5-9-22)35-17-15-28(31(35)39)34(2)42(40,41)27-14-12-23-18-25(32)13-11-24(23)19-27/h3-5,8-9,11-14,18-19,21,26,28H,6-7,10,15-17,20H2,1-2H3,(H,33,37)/t21-,26?,28+/m1/s1.
What are the key properties of N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide?
N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide has a molecular weight of 611.16 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 69329822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).