benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C37H49F2N3O7S — CID 142241984

IUPACbenzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](CNCCc1cccc(OC)c1)Oc1c(C)cc(F)cc1F
InChIInChI=1S/C37H49F2N3O7S/c1-5-11-32(12-6-2)50(45,46)25-34(42-37(44)48-24-28-13-8-7-9-14-28)36(43)41-23-31(49-35-26(3)19-29(38)21-33(35)39)22-40-18-17-27-15-10-16-30(20-27)47-4/h7-10,13-16,19-21,31-32,34,40H,5-6,11-12,17-18,22-25H2,1-4H3,(H,41,43)(H,42,44)/t31-,34+/m1/s1
InChIKeyLWUIZNMCUKQLPJ-FJQKOURKSA-N
MW717.88 g/mol
LogP5.66
Rot. Bonds21

About benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 142241984) has the molecular formula C37H49F2N3O7S and a molecular weight of 717.88 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID142241984
Molecular FormulaC37H49F2N3O7S
Molecular Weight717.88 g/mol
Exact Mass717.33
IUPAC Namebenzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](CNCCc1cccc(OC)c1)Oc1c(C)cc(F)cc1F
InChIInChI=1S/C37H49F2N3O7S/c1-5-11-32(12-6-2)50(45,46)25-34(42-37(44)48-24-28-13-8-7-9-14-28)36(43)41-23-31(49-35-26(3)19-29(38)21-33(35)39)22-40-18-17-27-15-10-16-30(20-27)47-4/h7-10,13-16,19-21,31-32,34,40H,5-6,11-12,17-18,22-25H2,1-4H3,(H,41,43)(H,42,44)/t31-,34+/m1/s1
InChIKeyLWUIZNMCUKQLPJ-FJQKOURKSA-N
XLogP5.66
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
CID 24916843
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 16564846
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
benzyl N-[(2S,5S)-7-(cyclopropylmethylamino)-5-[(3,5-difluorophenyl)methyl]-1-heptan-4-ylsulfonyl-6-hydroxy-3-oxoheptan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 69423043
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
3-[2-(3-methoxyphenyl)ethylamino]-2-methylpropanamide
CID 107852085

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 142241984) is benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](CNCCc1cccc(OC)c1)Oc1c(C)cc(F)cc1F.
What is the InChIKey of benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LWUIZNMCUKQLPJ-FJQKOURKSA-N. The full InChI is InChI=1S/C37H49F2N3O7S/c1-5-11-32(12-6-2)50(45,46)25-34(42-37(44)48-24-28-13-8-7-9-14-28)36(43)41-23-31(49-35-26(3)19-29(38)21-33(35)39)22-40-18-17-27-15-10-16-30(20-27)47-4/h7-10,13-16,19-21,31-32,34,40H,5-6,11-12,17-18,22-25H2,1-4H3,(H,41,43)(H,42,44)/t31-,34+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 717.88 g/mol, XLogP of 5.66, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2R)-2-(2,4-difluoro-6-methylphenoxy)-3-[2-(3-methoxyphenyl)ethylamino]propyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142241984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).