N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide

C29H35F2N3O4 — CID 57192037

IUPACN-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide
SMILESCCNC(=O)[C@H](CCC(C)(C)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C29H35F2N3O4/c1-4-32-27(36)20(12-13-29(2,3)38)16-24(35)23(14-18-8-6-5-7-9-18)34-28(37)21-15-19-10-11-22(30)25(31)26(19)33-17-21/h5-11,15,17,20,23-24,35,38H,4,12-14,16H2,1-3H3,(H,32,36)(H,34,37)/t20-,23+,24+/m1/s1
InChIKeyRMISKEDUWQLXAD-QDSKXPNFSA-N
MW527.61 g/mol
LogP3.91
Rot. Bonds12

About N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide

N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide (PubChem CID 57192037) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide
PubChem CID57192037
Molecular FormulaC29H35F2N3O4
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC NameN-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide
SMILESCCNC(=O)[C@H](CCC(C)(C)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C29H35F2N3O4/c1-4-32-27(36)20(12-13-29(2,3)38)16-24(35)23(14-18-8-6-5-7-9-18)34-28(37)21-15-19-10-11-22(30)25(31)26(19)33-17-21/h5-11,15,17,20,23-24,35,38H,4,12-14,16H2,1-3H3,(H,32,36)(H,34,37)/t20-,23+,24+/m1/s1
InChIKeyRMISKEDUWQLXAD-QDSKXPNFSA-N
XLogP3.91
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-difluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 110490043
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 21345642
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490026
8-fluoro-N-(4-methyl-1-phenylpent-4-en-2-yl)quinoline-3-carboxamide
CID 175504641
N-(2-aminoethyl)-7,8-difluoroquinoline-3-carboxamide
CID 110490033
8-fluoro-N-(2-methyl-1-oxo-3-phenylpropan-2-yl)quinoline-3-carboxamide
CID 130421211
N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide
CID 57080445
7,8-difluoro-N-prop-2-enylquinoline-3-carboxamide
CID 110490035
N-(6-amino-5-cyclohexyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)-5,6-dichloropyridine-3-carboxamide
CID 22452505
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
8-fluoro-N-[1-(3-fluorophenyl)propan-2-yl]quinoline-3-carboxamide
CID 156852266

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide (CID 57192037) is N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide is CCNC(=O)[C@H](CCC(C)(C)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2c(F)c(F)ccc2c1.
What is the InChIKey of N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide?
The InChIKey is RMISKEDUWQLXAD-QDSKXPNFSA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-4-32-27(36)20(12-13-29(2,3)38)16-24(35)23(14-18-8-6-5-7-9-18)34-28(37)21-15-19-10-11-22(30)25(31)26(19)33-17-21/h5-11,15,17,20,23-24,35,38H,4,12-14,16H2,1-3H3,(H,32,36)(H,34,37)/t20-,23+,24+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide?
N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-5-(ethylcarbamoyl)-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-7,8-difluoroquinoline-3-carboxamide is sourced from PubChem (CID 57192037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).