1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane

C52H60F2N4O6 — CID 158756822

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
SMILESC.C#Cc1cc(C(=O)O)cc(C(=O)N(CCC)CCC)c1.C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#C)cc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C35H37F2N3O3.C16H19NO3.CH4/c1-5-12-40(13-6-2)35(43)29-16-25(8-4)15-28(20-29)34(42)39-32(19-27-17-30(36)21-31(37)18-27)33(41)23-38-22-26-11-9-10-24(7-3)14-26;1-4-7-17(8-5-2)15(18)13-9-12(6-3)10-14(11-13)16(19)20;/h3-4,9-11,14-18,20-21,32-33,38,41H,5-6,12-13,19,22-23H2,1-2H3,(H,39,42);3,9-11H,4-5,7-8H2,1-2H3,(H,19,20);1H4/t32-,33+;;/m0../s1
InChIKeyIOEFFSXTPUHGHO-HCPPBGRPSA-N
MW875.07 g/mol
LogP7.95
Rot. Bonds20

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane (PubChem CID 158756822) has the molecular formula C52H60F2N4O6 and a molecular weight of 875.07 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
PubChem CID158756822
Molecular FormulaC52H60F2N4O6
Molecular Weight875.07 g/mol
Exact Mass874.45
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
SMILESC.C#Cc1cc(C(=O)O)cc(C(=O)N(CCC)CCC)c1.C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#C)cc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C35H37F2N3O3.C16H19NO3.CH4/c1-5-12-40(13-6-2)35(43)29-16-25(8-4)15-28(20-29)34(42)39-32(19-27-17-30(36)21-31(37)18-27)33(41)23-38-22-26-11-9-10-24(7-3)14-26;1-4-7-17(8-5-2)15(18)13-9-12(6-3)10-14(11-13)16(19)20;/h3-4,9-11,14-18,20-21,32-33,38,41H,5-6,12-13,19,22-23H2,1-2H3,(H,39,42);3,9-11H,4-5,7-8H2,1-2H3,(H,19,20);1H4/t32-,33+;;/m0../s1
InChIKeyIOEFFSXTPUHGHO-HCPPBGRPSA-N
XLogP7.95
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane with MolForge

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Related Compounds

3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90812291
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87828574
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(4-hydroxybut-1-ynyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69414250
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802904
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne
CID 142242228

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane (CID 158756822) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane is C.C#Cc1cc(C(=O)O)cc(C(=O)N(CCC)CCC)c1.C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#C)cc(C(=O)N(CCC)CCC)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane?
The InChIKey is IOEFFSXTPUHGHO-HCPPBGRPSA-N. The full InChI is InChI=1S/C35H37F2N3O3.C16H19NO3.CH4/c1-5-12-40(13-6-2)35(43)29-16-25(8-4)15-28(20-29)34(42)39-32(19-27-17-30(36)21-31(37)18-27)33(41)23-38-22-26-11-9-10-24(7-3)14-26;1-4-7-17(8-5-2)15(18)13-9-12(6-3)10-14(11-13)16(19)20;/h3-4,9-11,14-18,20-21,32-33,38,41H,5-6,12-13,19,22-23H2,1-2H3,(H,39,42);3,9-11H,4-5,7-8H2,1-2H3,(H,19,20);1H4/t32-,33+;;/m0../s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane has a molecular weight of 875.07 g/mol, XLogP of 7.95, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane is sourced from PubChem (CID 158756822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).