N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate

C40H63N6O7P — CID 70388287

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate
SMILESCCP(=O)(CC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1.O.On1nnc2ccccc21
InChIInChI=1S/C34H56N3O5P.C6H5N3O.H2O/c1-5-43(42,6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27;10-9-6-4-2-1-3-5(6)7-8-9;/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39);1-4,10H;1H2/t28-,29-,30-,34?;;/m0../s1
InChIKeyPHEZKEPIQMTGFC-UVMSTDAISA-N
MW770.95 g/mol
LogP5.46
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate

N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate (PubChem CID 70388287) has the molecular formula C40H63N6O7P and a molecular weight of 770.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate
PubChem CID70388287
Molecular FormulaC40H63N6O7P
Molecular Weight770.95 g/mol
Exact Mass770.45
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate
SMILESCCP(=O)(CC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1.O.On1nnc2ccccc21
InChIInChI=1S/C34H56N3O5P.C6H5N3O.H2O/c1-5-43(42,6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27;10-9-6-4-2-1-3-5(6)7-8-9;/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39);1-4,10H;1H2/t28-,29-,30-,34?;;/m0../s1
InChIKeyPHEZKEPIQMTGFC-UVMSTDAISA-N
XLogP5.46
TPSA207.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 14212950
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021711
(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 70043607
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 70368960
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70478898
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
CID 15170749
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate (CID 70388287) is N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate is CCP(=O)(CC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1.O.On1nnc2ccccc21.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate?
The InChIKey is PHEZKEPIQMTGFC-UVMSTDAISA-N. The full InChI is InChI=1S/C34H56N3O5P.C6H5N3O.H2O/c1-5-43(42,6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27;10-9-6-4-2-1-3-5(6)7-8-9;/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39);1-4,10H;1H2/t28-,29-,30-,34?;;/m0../s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate?
N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate has a molecular weight of 770.95 g/mol, XLogP of 5.46, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-diethylphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide;1-hydroxybenzotriazole;hydrate is sourced from PubChem (CID 70388287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).