(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride

C23H32Cl2N4O4S — CID 69360574

IUPAC(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride
SMILESCC(C)N(CCCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.Cl
InChIInChI=1S/C23H31ClN4O4S.ClH/c1-15(2)27(11-4-10-25)22(29)16(3)28-12-9-21(23(28)30)26-33(31,32)20-8-6-17-13-19(24)7-5-18(17)14-20;/h5-8,13-16,21,26H,4,9-12,25H2,1-3H3;1H/t16-,21-;/m0./s1
InChIKeyNODFNDAAXRPXLM-ZOEDVAEJSA-N
MW531.51 g/mol
LogP2.77
Rot. Bonds9

About (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride

(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride (PubChem CID 69360574) has the molecular formula C23H32Cl2N4O4S and a molecular weight of 531.51 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride
PubChem CID69360574
Molecular FormulaC23H32Cl2N4O4S
Molecular Weight531.51 g/mol
Exact Mass530.15
IUPAC Name(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride
SMILESCC(C)N(CCCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.Cl
InChIInChI=1S/C23H31ClN4O4S.ClH/c1-15(2)27(11-4-10-25)22(29)16(3)28-12-9-21(23(28)30)26-33(31,32)20-8-6-17-13-19(24)7-5-18(17)14-20;/h5-8,13-16,21,26H,4,9-12,25H2,1-3H3;1H/t16-,21-;/m0./s1
InChIKeyNODFNDAAXRPXLM-ZOEDVAEJSA-N
XLogP2.77
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride?
The IUPAC name of (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride (CID 69360574) is (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride?
The canonical SMILES for (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride is CC(C)N(CCCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.Cl.
What is the InChIKey of (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride?
The InChIKey is NODFNDAAXRPXLM-ZOEDVAEJSA-N. The full InChI is InChI=1S/C23H31ClN4O4S.ClH/c1-15(2)27(11-4-10-25)22(29)16(3)28-12-9-21(23(28)30)26-33(31,32)20-8-6-17-13-19(24)7-5-18(17)14-20;/h5-8,13-16,21,26H,4,9-12,25H2,1-3H3;1H/t16-,21-;/m0./s1.
What are the key properties of (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride?
(2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride has a molecular weight of 531.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-aminopropyl)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 69360574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).