pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C41H53N5O4S — CID 143782412

IUPACpyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC(CCCC(CO)N(CCC(C)C)Sc1ccc(N)cc1)NC(=O)C(NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53N5O4S/c1-4-35(16-11-17-36(28-47)46(27-24-30(2)3)51-37-20-18-34(42)19-21-37)44-40(48)39(45-41(49)50-29-31-22-25-43-26-23-31)38(32-12-7-5-8-13-32)33-14-9-6-10-15-33/h5-10,12-15,18-23,25-26,30,35-36,38-39,47H,4,11,16-17,24,27-29,42H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyHEGSUYYGOBSOAJ-UHFFFAOYSA-N
MW711.97 g/mol
LogP7.57
Rot. Bonds20

About pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 143782412) has the molecular formula C41H53N5O4S and a molecular weight of 711.97 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID143782412
Molecular FormulaC41H53N5O4S
Molecular Weight711.97 g/mol
Exact Mass711.38
IUPAC Namepyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC(CCCC(CO)N(CCC(C)C)Sc1ccc(N)cc1)NC(=O)C(NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53N5O4S/c1-4-35(16-11-17-36(28-47)46(27-24-30(2)3)51-37-20-18-34(42)19-21-37)44-40(48)39(45-41(49)50-29-31-22-25-43-26-23-31)38(32-12-7-5-8-13-32)33-14-9-6-10-15-33/h5-10,12-15,18-23,25-26,30,35-36,38-39,47H,4,11,16-17,24,27-29,42H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyHEGSUYYGOBSOAJ-UHFFFAOYSA-N
XLogP7.57
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.97
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 59280335
pyridin-2-ylmethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 514015
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 25256873
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 18009033
(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
CID 158332080
methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate
CID 25257102
methyl N-[(2S)-1-[2-[(2R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxypropyl]sulfanylanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967523
(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
CID 68718063
methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 59280334
methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclobutyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 25257341
ethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 69255103

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 143782412) is pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCC(CCCC(CO)N(CCC(C)C)Sc1ccc(N)cc1)NC(=O)C(NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HEGSUYYGOBSOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O4S/c1-4-35(16-11-17-36(28-47)46(27-24-30(2)3)51-37-20-18-34(42)19-21-37)44-40(48)39(45-41(49)50-29-31-22-25-43-26-23-31)38(32-12-7-5-8-13-32)33-14-9-6-10-15-33/h5-10,12-15,18-23,25-26,30,35-36,38-39,47H,4,11,16-17,24,27-29,42H2,1-3H3,(H,44,48)(H,45,49).
What are the key properties of pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 711.97 g/mol, XLogP of 7.57, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[1-[[7-[(4-aminophenyl)sulfanyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 143782412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).