benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate

C47H56N4O7 — CID 22863336

IUPACbenzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C1CCCC1)C1CCCC1)OCc1ccccc1
InChIInChI=1S/C47H56N4O7/c52-43(39(29-33-17-5-1-6-18-33)48-44(53)41(37-25-13-14-26-37)50-46(55)57-31-35-21-9-3-10-22-35)40(30-34-19-7-2-8-20-34)49-45(54)42(38-27-15-16-28-38)51-47(56)58-32-36-23-11-4-12-24-36/h1-12,17-24,37-43,52H,13-16,25-32H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40-,41?,42?,43?/m0/s1
InChIKeyRCAUXJWFWGDXOO-JGVZUKMSSA-N
MW788.99 g/mol
LogP6.77
Rot. Bonds18

About benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22863336) has the molecular formula C47H56N4O7 and a molecular weight of 788.99 g/mol. Its IUPAC name is benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID22863336
Molecular FormulaC47H56N4O7
Molecular Weight788.99 g/mol
Exact Mass788.41
IUPAC Namebenzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C1CCCC1)C1CCCC1)OCc1ccccc1
InChIInChI=1S/C47H56N4O7/c52-43(39(29-33-17-5-1-6-18-33)48-44(53)41(37-25-13-14-26-37)50-46(55)57-31-35-21-9-3-10-22-35)40(30-34-19-7-2-8-20-34)49-45(54)42(38-27-15-16-28-38)51-47(56)58-32-36-23-11-4-12-24-36/h1-12,17-24,37-43,52H,13-16,25-32H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40-,41?,42?,43?/m0/s1
InChIKeyRCAUXJWFWGDXOO-JGVZUKMSSA-N
XLogP6.77
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
CID 155036039
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate (CID 22863336) is benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate is O=C(NC(C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C1CCCC1)C1CCCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is RCAUXJWFWGDXOO-JGVZUKMSSA-N. The full InChI is InChI=1S/C47H56N4O7/c52-43(39(29-33-17-5-1-6-18-33)48-44(53)41(37-25-13-14-26-37)50-46(55)57-31-35-21-9-3-10-22-35)40(30-34-19-7-2-8-20-34)49-45(54)42(38-27-15-16-28-38)51-47(56)58-32-36-23-11-4-12-24-36/h1-12,17-24,37-43,52H,13-16,25-32H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40-,41?,42?,43?/m0/s1.
What are the key properties of benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 788.99 g/mol, XLogP of 6.77, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22863336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).