benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate

C42H50N4O3 — CID 70050301

IUPACbenzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
SMILESCC(C)C(C#N)(CCCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50N4O3/c1-33(2)42(32-43,37-24-13-6-14-25-37)27-17-29-44-39(26-15-16-28-45-41(48)49-31-34-18-7-3-8-19-34)40(47)46-30-38(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h3-14,18-25,33,38-39,44H,15-17,26-31H2,1-2H3,(H,45,48)(H,46,47)/t39-,42?/m0/s1
InChIKeySLGUMYDAXWTGAY-NDOGSIMJSA-N
MW658.89 g/mol
LogP7.89
Rot. Bonds19

About benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate (PubChem CID 70050301) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
PubChem CID70050301
Molecular FormulaC42H50N4O3
Molecular Weight658.89 g/mol
Exact Mass658.39
IUPAC Namebenzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
SMILESCC(C)C(C#N)(CCCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50N4O3/c1-33(2)42(32-43,37-24-13-6-14-25-37)27-17-29-44-39(26-15-16-28-45-41(48)49-31-34-18-7-3-8-19-34)40(47)46-30-38(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h3-14,18-25,33,38-39,44H,15-17,26-31H2,1-2H3,(H,45,48)(H,46,47)/t39-,42?/m0/s1
InChIKeySLGUMYDAXWTGAY-NDOGSIMJSA-N
XLogP7.89
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160590
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-2-(2,2-diphenylethylamino)acetamide
CID 70051548
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate (CID 70050301) is benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate is CC(C)C(C#N)(CCCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
The InChIKey is SLGUMYDAXWTGAY-NDOGSIMJSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-33(2)42(32-43,37-24-13-6-14-25-37)27-17-29-44-39(26-15-16-28-45-41(48)49-31-34-18-7-3-8-19-34)40(47)46-30-38(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h3-14,18-25,33,38-39,44H,15-17,26-31H2,1-2H3,(H,45,48)(H,46,47)/t39-,42?/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate has a molecular weight of 658.89 g/mol, XLogP of 7.89, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[(4-cyano-5-methyl-4-phenylhexyl)amino]-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 70050301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).