(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide

C27H37ClN4O4S — CID 10174991

IUPAC(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H37ClN4O4S/c1-19(2)31(16-15-30-12-5-4-6-13-30)26(33)20(3)32-14-11-25(27(32)34)29-37(35,36)24-10-8-21-17-23(28)9-7-22(21)18-24/h7-10,17-20,25,29H,4-6,11-16H2,1-3H3/t20-,25-/m0/s1
InChIKeyXDQOHEUNOFFJAQ-CPJSRVTESA-N
MW549.14 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide

(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide (PubChem CID 10174991) has the molecular formula C27H37ClN4O4S and a molecular weight of 549.14 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
PubChem CID10174991
Molecular FormulaC27H37ClN4O4S
Molecular Weight549.14 g/mol
Exact Mass548.22
IUPAC Name(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H37ClN4O4S/c1-19(2)31(16-15-30-12-5-4-6-13-30)26(33)20(3)32-14-11-25(27(32)34)29-37(35,36)24-10-8-21-17-23(28)9-7-22(21)18-24/h7-10,17-20,25,29H,4-6,11-16H2,1-3H3/t20-,25-/m0/s1
InChIKeyXDQOHEUNOFFJAQ-CPJSRVTESA-N
XLogP3.48
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.14
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide (CID 10174991) is (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide is CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The InChIKey is XDQOHEUNOFFJAQ-CPJSRVTESA-N. The full InChI is InChI=1S/C27H37ClN4O4S/c1-19(2)31(16-15-30-12-5-4-6-13-30)26(33)20(3)32-14-11-25(27(32)34)29-37(35,36)24-10-8-21-17-23(28)9-7-22(21)18-24/h7-10,17-20,25,29H,4-6,11-16H2,1-3H3/t20-,25-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide has a molecular weight of 549.14 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 10174991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).