[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid

C33H40F2N4O5 — CID 21094716

IUPAC[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)O)c2)c1
InChIInChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)32(42)25-12-21(3)11-24(17-25)31(41)38-29(16-23-13-26(34)18-27(35)14-23)30(40)20-36-19-22-7-6-8-28(15-22)37-33(43)44/h6-8,11-15,17-18,29-30,36-37,40H,4-5,9-10,16,19-20H2,1-3H3,(H,38,41)(H,43,44)/t29-,30+/m0/s1
InChIKeyLNKHNMSKOVVZDO-XZWHSSHBSA-N
MW610.70 g/mol
LogP5.12
Rot. Bonds15

About [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid

[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid (PubChem CID 21094716) has the molecular formula C33H40F2N4O5 and a molecular weight of 610.70 g/mol. Its IUPAC name is [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
PubChem CID21094716
Molecular FormulaC33H40F2N4O5
Molecular Weight610.70 g/mol
Exact Mass610.30
IUPAC Name[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)O)c2)c1
InChIInChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)32(42)25-12-21(3)11-24(17-25)31(41)38-29(16-23-13-26(34)18-27(35)14-23)30(40)20-36-19-22-7-6-8-28(15-22)37-33(43)44/h6-8,11-15,17-18,29-30,36-37,40H,4-5,9-10,16,19-20H2,1-3H3,(H,38,41)(H,43,44)/t29-,30+/m0/s1
InChIKeyLNKHNMSKOVVZDO-XZWHSSHBSA-N
XLogP5.12
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
CID 58802805
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-(methanesulfonamido)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58966753
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,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)-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-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68831992
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)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid (CID 21094716) is [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)O)c2)c1.
What is the InChIKey of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid?
The InChIKey is LNKHNMSKOVVZDO-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)32(42)25-12-21(3)11-24(17-25)31(41)38-29(16-23-13-26(34)18-27(35)14-23)30(40)20-36-19-22-7-6-8-28(15-22)37-33(43)44/h6-8,11-15,17-18,29-30,36-37,40H,4-5,9-10,16,19-20H2,1-3H3,(H,38,41)(H,43,44)/t29-,30+/m0/s1.
What are the key properties of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid?
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid has a molecular weight of 610.70 g/mol, XLogP of 5.12, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 21094716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).