6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

C30H39ClN4O5S — CID 69329611

IUPAC6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C30H39ClN4O5S/c1-3-26(36)20-35(41(39,40)27-11-9-22-17-24(31)10-8-23(22)18-27)28-12-16-33(30(28)38)21(2)29(37)34-15-6-7-25(34)19-32-13-4-5-14-32/h8-11,17-18,21,25,28H,3-7,12-16,19-20H2,1-2H3/t21-,25-,28-/m0/s1
InChIKeyMOFHRCXYWNNWRG-QLADTWODSA-N
MW603.19 g/mol
LogP3.54
Rot. Bonds10

About 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69329611) has the molecular formula C30H39ClN4O5S and a molecular weight of 603.19 g/mol. Its IUPAC name is 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID69329611
Molecular FormulaC30H39ClN4O5S
Molecular Weight603.19 g/mol
Exact Mass602.23
IUPAC Name6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C30H39ClN4O5S/c1-3-26(36)20-35(41(39,40)27-11-9-22-17-24(31)10-8-23(22)18-27)28-12-16-33(30(28)38)21(2)29(37)34-15-6-7-25(34)19-32-13-4-5-14-32/h8-11,17-18,21,25,28H,3-7,12-16,19-20H2,1-2H3/t21-,25-,28-/m0/s1
InChIKeyMOFHRCXYWNNWRG-QLADTWODSA-N
XLogP3.54
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.19
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 22017031
5-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 69329785
5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 10233123
6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
CID 69329850
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 10279694
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
CID 69361639
6-chloro-N-methyl-N-[(3R)-1-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69330839
6-chloro-N-methyl-N-[(3R)-1-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329662
N-[[1-[(2R)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-2-yl]methyl]benzamide
CID 69329822
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10144418
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
CID 10239102
6-chloro-N-methyl-N-[(3R)-2-oxo-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69331766

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69329611) is 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is CCC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is MOFHRCXYWNNWRG-QLADTWODSA-N. The full InChI is InChI=1S/C30H39ClN4O5S/c1-3-26(36)20-35(41(39,40)27-11-9-22-17-24(31)10-8-23(22)18-27)28-12-16-33(30(28)38)21(2)29(37)34-15-6-7-25(34)19-32-13-4-5-14-32/h8-11,17-18,21,25,28H,3-7,12-16,19-20H2,1-2H3/t21-,25-,28-/m0/s1.
What are the key properties of 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 603.19 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69329611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).