tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate

C35H43F4N5O6S — CID 123378017

IUPACtert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CC(CCc1c(F)cncc1NC(=O)C(N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H43F4N5O6S/c1-20(45)18-44(34(47)50-35(2,3)4)19-26(43-51(48,49)27-10-11-27)9-12-28-29(39)16-41-17-30(28)42-33(46)32(40)31(21-5-7-23(36)8-6-21)22-13-24(37)15-25(38)14-22/h5-8,13-17,20,26-27,31-32,43,45H,9-12,18-19,40H2,1-4H3,(H,42,46)
InChIKeyBBSKRUCZKJLWED-UHFFFAOYSA-N
MW737.82 g/mol
LogP4.74
Rot. Bonds15

About tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate

tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate (PubChem CID 123378017) has the molecular formula C35H43F4N5O6S and a molecular weight of 737.82 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate
PubChem CID123378017
Molecular FormulaC35H43F4N5O6S
Molecular Weight737.82 g/mol
Exact Mass737.29
IUPAC Nametert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CC(CCc1c(F)cncc1NC(=O)C(N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H43F4N5O6S/c1-20(45)18-44(34(47)50-35(2,3)4)19-26(43-51(48,49)27-10-11-27)9-12-28-29(39)16-41-17-30(28)42-33(46)32(40)31(21-5-7-23(36)8-6-21)22-13-24(37)15-25(38)14-22/h5-8,13-17,20,26-27,31-32,43,45H,9-12,18-19,40H2,1-4H3,(H,42,46)
InChIKeyBBSKRUCZKJLWED-UHFFFAOYSA-N
XLogP4.74
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.82
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 121377922
(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255
tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 90046691
tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate
CID 154927522
2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]propanamide
CID 138540881
2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 123541305
(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde
CID 144781641
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 73438180
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 130291253
tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726365
(2S)-2-amino-N-[2-[2-[(2S,6S)-6-cyclopropyl-1-methylsulfonylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721219
[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl morpholine-4-carboxylate
CID 130274503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate (CID 123378017) is tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate is CC(O)CN(CC(CCc1c(F)cncc1NC(=O)C(N)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)NS(=O)(=O)C1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate?
The InChIKey is BBSKRUCZKJLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F4N5O6S/c1-20(45)18-44(34(47)50-35(2,3)4)19-26(43-51(48,49)27-10-11-27)9-12-28-29(39)16-41-17-30(28)42-33(46)32(40)31(21-5-7-23(36)8-6-21)22-13-24(37)15-25(38)14-22/h5-8,13-17,20,26-27,31-32,43,45H,9-12,18-19,40H2,1-4H3,(H,42,46).
What are the key properties of tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate?
tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate has a molecular weight of 737.82 g/mol, XLogP of 4.74, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[[2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]-2-(cyclopropylsulfonylamino)butyl]-N-(2-hydroxypropyl)carbamate is sourced from PubChem (CID 123378017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).