N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C39H38N6O5S — CID 174430790

IUPACN-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-n3ccnc3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)38(47)43(3)36(22-28-13-15-31(16-14-28)44-18-17-41-25-44)39(48)45(51(49,50)32-9-5-4-6-10-32)35(37(40)46)23-30-24-42-34-12-8-7-11-33(30)34/h4-21,24-25,35-36,42H,22-23H2,1-3H3,(H2,40,46)/t35-,36+/m0/s1
InChIKeyQCCJLGXARCSJNY-MPQUPPDSSA-N
MW702.84 g/mol
LogP4.97
Rot. Bonds12

About N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 174430790) has the molecular formula C39H38N6O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID174430790
Molecular FormulaC39H38N6O5S
Molecular Weight702.84 g/mol
Exact Mass702.26
IUPAC NameN-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-n3ccnc3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)38(47)43(3)36(22-28-13-15-31(16-14-28)44-18-17-41-25-44)39(48)45(51(49,50)32-9-5-4-6-10-32)35(37(40)46)23-30-24-42-34-12-8-7-11-33(30)34/h4-21,24-25,35-36,42H,22-23H2,1-3H3,(H2,40,46)/t35-,36+/m0/s1
InChIKeyQCCJLGXARCSJNY-MPQUPPDSSA-N
XLogP4.97
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70093050
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70091414
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174376574
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092176
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(1,3,4-thiadiazol-2-ylsulfonyl)amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092541
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-methylphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093187
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide
CID 70096351
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 139550956
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 174430790) is N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-n3ccnc3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is QCCJLGXARCSJNY-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)38(47)43(3)36(22-28-13-15-31(16-14-28)44-18-17-41-25-44)39(48)45(51(49,50)32-9-5-4-6-10-32)35(37(40)46)23-30-24-42-34-12-8-7-11-33(30)34/h4-21,24-25,35-36,42H,22-23H2,1-3H3,(H2,40,46)/t35-,36+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 702.84 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 174430790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).