1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C29H42F2N4O4 — CID 152744578

IUPAC1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN[C@@H](C)C(=O)NC)C=C(C)C=C(C(N)=O)C1
InChIInChI=1S/C29H42F2N4O4/c1-6-8-35(9-7-2)28(39)29(15-18(3)10-21(16-29)26(32)37)24(13-20-11-22(30)14-23(31)12-20)25(36)17-34-19(4)27(38)33-5/h10-12,14-15,19,24-25,34,36H,6-9,13,16-17H2,1-5H3,(H2,32,37)(H,33,38)/t19-,24+,25-,29?/m0/s1
InChIKeyOLCHCKPGHFJUEO-RCRACHEZSA-N
MW548.68 g/mol
LogP2.61
Rot. Bonds14

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152744578) has the molecular formula C29H42F2N4O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID152744578
Molecular FormulaC29H42F2N4O4
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Name1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN[C@@H](C)C(=O)NC)C=C(C)C=C(C(N)=O)C1
InChIInChI=1S/C29H42F2N4O4/c1-6-8-35(9-7-2)28(39)29(15-18(3)10-21(16-29)26(32)37)24(13-20-11-22(30)14-23(31)12-20)25(36)17-34-19(4)27(38)33-5/h10-12,14-15,19,24-25,34,36H,6-9,13,16-17H2,1-5H3,(H2,32,37)(H,33,38)/t19-,24+,25-,29?/m0/s1
InChIKeyOLCHCKPGHFJUEO-RCRACHEZSA-N
XLogP2.61
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Related Compounds

1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452395
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154511435
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154511424
acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 159664723
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152744572
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452362
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152744574
1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150300212
1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride
CID 159888990
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150125372
1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452471
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151142822

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 152744578) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN[C@@H](C)C(=O)NC)C=C(C)C=C(C(N)=O)C1.
What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is OLCHCKPGHFJUEO-RCRACHEZSA-N. The full InChI is InChI=1S/C29H42F2N4O4/c1-6-8-35(9-7-2)28(39)29(15-18(3)10-21(16-29)26(32)37)24(13-20-11-22(30)14-23(31)12-20)25(36)17-34-19(4)27(38)33-5/h10-12,14-15,19,24-25,34,36H,6-9,13,16-17H2,1-5H3,(H2,32,37)(H,33,38)/t19-,24+,25-,29?/m0/s1.
What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 548.68 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).