(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide

C28H29ClN6O5S — CID 69363129

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESC[C@@H](C(=O)N(CCC#N)Cc1cccnc1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C28H29ClN6O5S/c1-19(27(37)33(12-3-10-30)17-20-4-2-11-32-16-20)34-13-9-25(28(34)38)35(18-26(31)36)41(39,40)24-8-6-21-14-23(29)7-5-22(21)15-24/h2,4-8,11,14-16,19,25H,3,9,12-13,17-18H2,1H3,(H2,31,36)/t19-,25-/m0/s1
InChIKeyQGHFDMISBYQDLC-DFBJGRDBSA-N
MW597.10 g/mol
LogP2.30
Rot. Bonds11

About (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 69363129) has the molecular formula C28H29ClN6O5S and a molecular weight of 597.10 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID69363129
Molecular FormulaC28H29ClN6O5S
Molecular Weight597.10 g/mol
Exact Mass596.16
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESC[C@@H](C(=O)N(CCC#N)Cc1cccnc1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C28H29ClN6O5S/c1-19(27(37)33(12-3-10-30)17-20-4-2-11-32-16-20)34-13-9-25(28(34)38)35(18-26(31)36)41(39,40)24-8-6-21-14-23(29)7-5-22(21)15-24/h2,4-8,11,14-16,19,25H,3,9,12-13,17-18H2,1H3,(H2,31,36)/t19-,25-/m0/s1
InChIKeyQGHFDMISBYQDLC-DFBJGRDBSA-N
XLogP2.30
TPSA157.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.10
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide (CID 69363129) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide is C[C@@H](C(=O)N(CCC#N)Cc1cccnc1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is QGHFDMISBYQDLC-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H29ClN6O5S/c1-19(27(37)33(12-3-10-30)17-20-4-2-11-32-16-20)34-13-9-25(28(34)38)35(18-26(31)36)41(39,40)24-8-6-21-14-23(29)7-5-22(21)15-24/h2,4-8,11,14-16,19,25H,3,9,12-13,17-18H2,1H3,(H2,31,36)/t19-,25-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 597.10 g/mol, XLogP of 2.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 69363129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).