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

C30H33ClN4O5S — CID 10188847

IUPACN-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide
SMILESC[C@H](C(=O)N1CCCC(NC(=O)c2ccccc2)C1)N1CC[C@@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C30H33ClN4O5S/c1-20(29(37)34-15-6-9-25(19-34)32-28(36)21-7-4-3-5-8-21)35-16-14-27(30(35)38)33(2)41(39,40)26-13-11-22-17-24(31)12-10-23(22)18-26/h3-5,7-8,10-13,17-18,20,25,27H,6,9,14-16,19H2,1-2H3,(H,32,36)/t20-,25?,27-/m1/s1
InChIKeyFVFIDONHXIRVOX-OUATYTPJSA-N
MW597.14 g/mol
LogP3.52
Rot. Bonds7

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

N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide (PubChem CID 10188847) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide
PubChem CID10188847
Molecular FormulaC30H33ClN4O5S
Molecular Weight597.14 g/mol
Exact Mass596.19
IUPAC NameN-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide
SMILESC[C@H](C(=O)N1CCCC(NC(=O)c2ccccc2)C1)N1CC[C@@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C30H33ClN4O5S/c1-20(29(37)34-15-6-9-25(19-34)32-28(36)21-7-4-3-5-8-21)35-16-14-27(30(35)38)33(2)41(39,40)26-13-11-22-17-24(31)12-10-23(22)18-26/h3-5,7-8,10-13,17-18,20,25,27H,6,9,14-16,19H2,1-2H3,(H,32,36)/t20-,25?,27-/m1/s1
InChIKeyFVFIDONHXIRVOX-OUATYTPJSA-N
XLogP3.52
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.14
LogP ≤ 53.52
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-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide?
The IUPAC name of N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide (CID 10188847) is N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide?
The canonical SMILES for N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide is C[C@H](C(=O)N1CCCC(NC(=O)c2ccccc2)C1)N1CC[C@@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide?
The InChIKey is FVFIDONHXIRVOX-OUATYTPJSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-20(29(37)34-15-6-9-25(19-34)32-28(36)21-7-4-3-5-8-21)35-16-14-27(30(35)38)33(2)41(39,40)26-13-11-22-17-24(31)12-10-23(22)18-26/h3-5,7-8,10-13,17-18,20,25,27H,6,9,14-16,19H2,1-2H3,(H,32,36)/t20-,25?,27-/m1/s1.
What are the key properties of N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide?
N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide has a molecular weight of 597.14 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 10188847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).