N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide

C38H50N12O6 — CID 46887643

IUPACN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C38H50N12O6/c1-22(2)31(46-34(52)27(39)19-41-35(53)30-20-40-21-42-30)37(55)45-29(17-24-12-7-4-8-13-24)36(54)44-28(16-23-10-5-3-6-11-23)32(51)38(56)43-26-15-9-14-25(18-26)33-47-49-50-48-33/h3,5-6,9-11,14-15,18,20-22,24,27-29,31-32,51H,4,7-8,12-13,16-17,19,39H2,1-2H3,(H,40,42)(H,41,53)(H,43,56)(H,44,54)(H,45,55)(H,46,52)(H,47,48,49,50)/t27-,28-,29-,31-,32+/m0/s1
InChIKeyTZNXKLOMKLUDQH-JONZOVCNSA-N
MW770.90 g/mol
LogP0.97
Rot. Bonds18

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide (PubChem CID 46887643) has the molecular formula C38H50N12O6 and a molecular weight of 770.90 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
PubChem CID46887643
Molecular FormulaC38H50N12O6
Molecular Weight770.90 g/mol
Exact Mass770.40
IUPAC NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C38H50N12O6/c1-22(2)31(46-34(52)27(39)19-41-35(53)30-20-40-21-42-30)37(55)45-29(17-24-12-7-4-8-13-24)36(54)44-28(16-23-10-5-3-6-11-23)32(51)38(56)43-26-15-9-14-25(18-26)33-47-49-50-48-33/h3,5-6,9-11,14-15,18,20-22,24,27-29,31-32,51H,4,7-8,12-13,16-17,19,39H2,1-2H3,(H,40,42)(H,41,53)(H,43,56)(H,44,54)(H,45,55)(H,46,52)(H,47,48,49,50)/t27-,28-,29-,31-,32+/m0/s1
InChIKeyTZNXKLOMKLUDQH-JONZOVCNSA-N
XLogP0.97
TPSA274.89 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 50.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid
CID 58789862
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 56678615
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
CID 58789813
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 56668395
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
CID 56833225
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid
CID 163518740
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid
CID 58789798
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57393015
2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 67863708

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide (CID 46887643) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide is CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide?
The InChIKey is TZNXKLOMKLUDQH-JONZOVCNSA-N. The full InChI is InChI=1S/C38H50N12O6/c1-22(2)31(46-34(52)27(39)19-41-35(53)30-20-40-21-42-30)37(55)45-29(17-24-12-7-4-8-13-24)36(54)44-28(16-23-10-5-3-6-11-23)32(51)38(56)43-26-15-9-14-25(18-26)33-47-49-50-48-33/h3,5-6,9-11,14-15,18,20-22,24,27-29,31-32,51H,4,7-8,12-13,16-17,19,39H2,1-2H3,(H,40,42)(H,41,53)(H,43,56)(H,44,54)(H,45,55)(H,46,52)(H,47,48,49,50)/t27-,28-,29-,31-,32+/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide?
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide has a molecular weight of 770.90 g/mol, XLogP of 0.97, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 46887643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).