(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide

C24H31ClN4O6S — CID 10152813

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C24H31ClN4O6S/c1-15(2)27(10-11-30)23(32)16(3)28-9-8-21(24(28)33)29(14-22(26)31)36(34,35)20-7-5-17-12-19(25)6-4-18(17)13-20/h4-7,12-13,15-16,21,30H,8-11,14H2,1-3H3,(H2,26,31)/t16-,21-/m0/s1
InChIKeyAQIQXBFMTBVKLX-KKSFZXQISA-N
MW539.05 g/mol
LogP1.19
Rot. Bonds10

About (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide (PubChem CID 10152813) has the molecular formula C24H31ClN4O6S and a molecular weight of 539.05 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-hydroxyethyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
PubChem CID10152813
Molecular FormulaC24H31ClN4O6S
Molecular Weight539.05 g/mol
Exact Mass538.17
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C24H31ClN4O6S/c1-15(2)27(10-11-30)23(32)16(3)28-9-8-21(24(28)33)29(14-22(26)31)36(34,35)20-7-5-17-12-19(25)6-4-18(17)13-20/h4-7,12-13,15-16,21,30H,8-11,14H2,1-3H3,(H2,26,31)/t16-,21-/m0/s1
InChIKeyAQIQXBFMTBVKLX-KKSFZXQISA-N
XLogP1.19
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-hydroxyethyl)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide (CID 10152813) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide.
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-hydroxyethyl)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide is CC(C)N(CCO)C(=O)[C@H](C)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-hydroxyethyl)-N-propan-2-ylpropanamide?
The InChIKey is AQIQXBFMTBVKLX-KKSFZXQISA-N. The full InChI is InChI=1S/C24H31ClN4O6S/c1-15(2)27(10-11-30)23(32)16(3)28-9-8-21(24(28)33)29(14-22(26)31)36(34,35)20-7-5-17-12-19(25)6-4-18(17)13-20/h4-7,12-13,15-16,21,30H,8-11,14H2,1-3H3,(H2,26,31)/t16-,21-/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-hydroxyethyl)-N-propan-2-ylpropanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide has a molecular weight of 539.05 g/mol, XLogP of 1.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxyethyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 10152813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).