N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide

C33H41N5O7S — CID 71127989

IUPACN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C33H41N5O7S/c1-19(2)26(27(39)31(42)35-18-21-14-16-23(17-15-21)46(34,44)45)37-29(40)20(3)36-32(43)28(33(4,5)6)38-30(41)25-13-9-11-22-10-7-8-12-24(22)25/h7-17,19-20,26,28H,18H2,1-6H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)(H2,34,44,45)/t20-,26-,28+/m0/s1
InChIKeyKMPBNLSKMODTGI-IYKJZBSOSA-N
MW651.79 g/mol
LogP2.16
Rot. Bonds12

About N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide

N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide (PubChem CID 71127989) has the molecular formula C33H41N5O7S and a molecular weight of 651.79 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide
PubChem CID71127989
Molecular FormulaC33H41N5O7S
Molecular Weight651.79 g/mol
Exact Mass651.27
IUPAC NameN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C33H41N5O7S/c1-19(2)26(27(39)31(42)35-18-21-14-16-23(17-15-21)46(34,44)45)37-29(40)20(3)36-32(43)28(33(4,5)6)38-30(41)25-13-9-11-22-10-7-8-12-24(22)25/h7-17,19-20,26,28H,18H2,1-6H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)(H2,34,44,45)/t20-,26-,28+/m0/s1
InChIKeyKMPBNLSKMODTGI-IYKJZBSOSA-N
XLogP2.16
TPSA193.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide with MolForge

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Related Compounds

(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
CID 118234449
N,N'-Bis(2-{(Biphenyl-4-Ylsulfonyl)[(2r)-1-(Hydroxyamino)-3-Methyl-1-Oxobutan-2-Yl]amino}ethyl)benzene-1,3-Dicarboxamide (Non-Preferred Name)
CID 71304795
N-Naphthalen-1-ylmethyl-4-sulfamoyl-benzamide
CID 10382616
N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzamide
CID 134133460
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]acetamide
CID 57395702
N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]naphthalene-1-carboxamide
CID 68304620
N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 68305368
N-[(2S)-1-[[(2S)-1-[[(3S)-4-methyl-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 68305511
(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]propanoyl]amino]-4-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 68305567
N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71456567
N-(naphthalen-1-ylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71460263
(3R)-N-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-N'-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
CID 118899149

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide (CID 71127989) is N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide?
The InChIKey is KMPBNLSKMODTGI-IYKJZBSOSA-N. The full InChI is InChI=1S/C33H41N5O7S/c1-19(2)26(27(39)31(42)35-18-21-14-16-23(17-15-21)46(34,44)45)37-29(40)20(3)36-32(43)28(33(4,5)6)38-30(41)25-13-9-11-22-10-7-8-12-24(22)25/h7-17,19-20,26,28H,18H2,1-6H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)(H2,34,44,45)/t20-,26-,28+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide has a molecular weight of 651.79 g/mol, XLogP of 2.16, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 71127989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).