[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid

C30H41F4N3O4 — CID 69136248

IUPAC[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid
SMILESCCCCC(F)(F)CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)N(C)C(=O)O
InChIInChI=1S/C30H41F4N3O4/c1-4-6-11-30(33,34)12-10-26(37(3)29(40)41)28(39)36-25(16-22-14-23(31)17-24(32)15-22)27(38)19-35-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,25-27,35,38H,4-6,10-12,16,18-19H2,1-3H3,(H,36,39)(H,40,41)/t25-,26+,27+/m0/s1
InChIKeyPJQOGRUHTQJXRX-OYUWMTPXSA-N
MW583.67 g/mol
LogP5.29
Rot. Bonds17

About [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid

[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid (PubChem CID 69136248) has the molecular formula C30H41F4N3O4 and a molecular weight of 583.67 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid
PubChem CID69136248
Molecular FormulaC30H41F4N3O4
Molecular Weight583.67 g/mol
Exact Mass583.30
IUPAC Name[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid
SMILESCCCCC(F)(F)CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)N(C)C(=O)O
InChIInChI=1S/C30H41F4N3O4/c1-4-6-11-30(33,34)12-10-26(37(3)29(40)41)28(39)36-25(16-22-14-23(31)17-24(32)15-22)27(38)19-35-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,25-27,35,38H,4-6,10-12,16,18-19H2,1-3H3,(H,36,39)(H,40,41)/t25-,26+,27+/m0/s1
InChIKeyPJQOGRUHTQJXRX-OYUWMTPXSA-N
XLogP5.29
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5-fluoro-1-oxononan-2-yl]-methylcarbamic acid
CID 69136230
methyl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]carbamate
CID 10231990
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride
CID 162312662
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride
CID 58759891
(2S)-2-acetamido-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 10144519
2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 57487506
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
CID 142191655
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide
CID 58802743

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid (CID 69136248) is [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid is CCCCC(F)(F)CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)N(C)C(=O)O.
What is the InChIKey of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid?
The InChIKey is PJQOGRUHTQJXRX-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H41F4N3O4/c1-4-6-11-30(33,34)12-10-26(37(3)29(40)41)28(39)36-25(16-22-14-23(31)17-24(32)15-22)27(38)19-35-18-21-9-7-8-20(5-2)13-21/h7-9,13-15,17,25-27,35,38H,4-6,10-12,16,18-19H2,1-3H3,(H,36,39)(H,40,41)/t25-,26+,27+/m0/s1.
What are the key properties of [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid?
[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid has a molecular weight of 583.67 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-5,5-difluoro-1-oxononan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 69136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).