(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide

C34H39N3O7S — CID 147815570

IUPAC(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C34H39N3O7S/c1-22(2)29(33(41)30(38)13-12-25-10-7-11-28(19-25)45(35,43)44)21-31(39)23(3)37-34(42)27(18-24-8-5-4-6-9-24)20-32(40)26-14-16-36-17-15-26/h4-11,14-17,19,22-23,27,29H,12-13,18,20-21H2,1-3H3,(H,37,42)(H2,35,43,44)/t23-,27+,29?/m0/s1
InChIKeyHOFRBJALLSMGRF-WVFDOEJVSA-N
MW633.77 g/mol
LogP3.67
Rot. Bonds17

About (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide

(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide (PubChem CID 147815570) has the molecular formula C34H39N3O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
PubChem CID147815570
Molecular FormulaC34H39N3O7S
Molecular Weight633.77 g/mol
Exact Mass633.25
IUPAC Name(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C34H39N3O7S/c1-22(2)29(33(41)30(38)13-12-25-10-7-11-28(19-25)45(35,43)44)21-31(39)23(3)37-34(42)27(18-24-8-5-4-6-9-24)20-32(40)26-14-16-36-17-15-26/h4-11,14-17,19,22-23,27,29H,12-13,18,20-21H2,1-3H3,(H,37,42)(H2,35,43,44)/t23-,27+,29?/m0/s1
InChIKeyHOFRBJALLSMGRF-WVFDOEJVSA-N
XLogP3.67
TPSA170.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide with MolForge

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Related Compounds

(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
CID 148717218
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
1-[(2R)-2-benzyl-3-methylbutyl]-3-[(3-sulfamoylphenyl)methyl]urea
CID 124732637
(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
CID 147504015
N-[1-(3-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 51213435
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
CID 9068605
5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
CID 157426059
(3S)-3-methyl-5-phenyl-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]pentanamide
CID 52517225

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide?
The IUPAC name of (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide (CID 147815570) is (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide?
The canonical SMILES for (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide is CC(C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide?
The InChIKey is HOFRBJALLSMGRF-WVFDOEJVSA-N. The full InChI is InChI=1S/C34H39N3O7S/c1-22(2)29(33(41)30(38)13-12-25-10-7-11-28(19-25)45(35,43)44)21-31(39)23(3)37-34(42)27(18-24-8-5-4-6-9-24)20-32(40)26-14-16-36-17-15-26/h4-11,14-17,19,22-23,27,29H,12-13,18,20-21H2,1-3H3,(H,37,42)(H2,35,43,44)/t23-,27+,29?/m0/s1.
What are the key properties of (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide?
(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide has a molecular weight of 633.77 g/mol, XLogP of 3.67, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide is sourced from PubChem (CID 147815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).