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

C41H55FN8O8 — CID 56668395

IUPACN-[(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
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C41H55FN8O8/c1-23(2)31(47-34(52)27(43)22-44-37(55)32-30(42)36(54)49-40(58)48-32)38(56)46-29(21-25-16-10-6-11-17-25)35(53)45-28(20-24-14-8-5-9-15-24)33(51)39(57)50-41(3,4)26-18-12-7-13-19-26/h5,7-9,12-15,18-19,23,25,27-29,31,33,51H,6,10-11,16-17,20-22,43H2,1-4H3,(H,44,55)(H,45,53)(H,46,56)(H,47,52)(H,50,57)(H2,48,49,54,58)/t27-,28-,29-,31-,33+/m0/s1
InChIKeyRUMRSFFWBQFKDM-ABRMRKKTSA-N
MW806.94 g/mol
LogP1.00
Rot. Bonds18

About 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

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 (PubChem CID 56668395) has the molecular formula C41H55FN8O8 and a molecular weight of 806.94 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-(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.

Molecular Properties

Compound NameN-[(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
PubChem CID56668395
Molecular FormulaC41H55FN8O8
Molecular Weight806.94 g/mol
Exact Mass806.41
IUPAC NameN-[(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
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C41H55FN8O8/c1-23(2)31(47-34(52)27(43)22-44-37(55)32-30(42)36(54)49-40(58)48-32)38(56)46-29(21-25-16-10-6-11-17-25)35(53)45-28(20-24-14-8-5-9-15-24)33(51)39(57)50-41(3,4)26-18-12-7-13-19-26/h5,7-9,12-15,18-19,23,25,27-29,31,33,51H,6,10-11,16-17,20-22,43H2,1-4H3,(H,44,55)(H,45,53)(H,46,56)(H,47,52)(H,50,57)(H2,48,49,54,58)/t27-,28-,29-,31-,33+/m0/s1
InChIKeyRUMRSFFWBQFKDM-ABRMRKKTSA-N
XLogP1.00
TPSA257.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 51.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 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 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

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
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57391258
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
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
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57393016
(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
CID 501725
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
(2S)-2-amino-N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 501726
[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91044412
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
CID 22881800
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

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-(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?
The IUPAC name of 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) is 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.
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-(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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1.
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-(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?
The InChIKey is RUMRSFFWBQFKDM-ABRMRKKTSA-N. The full InChI is InChI=1S/C41H55FN8O8/c1-23(2)31(47-34(52)27(43)22-44-37(55)32-30(42)36(54)49-40(58)48-32)38(56)46-29(21-25-16-10-6-11-17-25)35(53)45-28(20-24-14-8-5-9-15-24)33(51)39(57)50-41(3,4)26-18-12-7-13-19-26/h5,7-9,12-15,18-19,23,25,27-29,31,33,51H,6,10-11,16-17,20-22,43H2,1-4H3,(H,44,55)(H,45,53)(H,46,56)(H,47,52)(H,50,57)(H2,48,49,54,58)/t27-,28-,29-,31-,33+/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-(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?
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 has a molecular weight of 806.94 g/mol, XLogP of 1.00, 18 rotatable bonds, 9 hydrogen bond donors, and 9 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-(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 is sourced from PubChem (CID 56668395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).