1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H47F2N3O4 — CID 69420474

IUPAC1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNC(=O)CCC2CCCC2)c1
InChIInChI=1S/C34H47F2N3O4/c1-4-14-39(15-5-2)34(43)27-17-23(3)16-26(21-27)33(42)38-30(20-25-18-28(35)22-29(36)19-25)31(40)12-13-37-32(41)11-10-24-8-6-7-9-24/h16-19,21-22,24,30-31,40H,4-15,20H2,1-3H3,(H,37,41)(H,38,42)/t30-,31+/m0/s1
InChIKeyZMXWZMBDNBZGNO-IOWSJCHKSA-N
MW599.76 g/mol
LogP5.71
Rot. Bonds16

About 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69420474) has the molecular formula C34H47F2N3O4 and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID69420474
Molecular FormulaC34H47F2N3O4
Molecular Weight599.76 g/mol
Exact Mass599.35
IUPAC Name1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNC(=O)CCC2CCCC2)c1
InChIInChI=1S/C34H47F2N3O4/c1-4-14-39(15-5-2)34(43)27-17-23(3)16-26(21-27)33(42)38-30(20-25-18-28(35)22-29(36)19-25)31(40)12-13-37-32(41)11-10-24-8-6-7-9-24/h16-19,21-22,24,30-31,40H,4-15,20H2,1-3H3,(H,37,41)(H,38,42)/t30-,31+/m0/s1
InChIKeyZMXWZMBDNBZGNO-IOWSJCHKSA-N
XLogP5.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 10439809
1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69417771
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-[(2-methoxyacetyl)amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420815
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
CID 10032324
1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68607343
tert-butyl N-[6-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-6-oxohexyl]carbamate
CID 10055416
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69418746
tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71169073
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58936486
1-N-[(2S,3R)-4-[[(1S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142241832
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69420474) is 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNC(=O)CCC2CCCC2)c1.
What is the InChIKey of 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ZMXWZMBDNBZGNO-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H47F2N3O4/c1-4-14-39(15-5-2)34(43)27-17-23(3)16-26(21-27)33(42)38-30(20-25-18-28(35)22-29(36)19-25)31(40)12-13-37-32(41)11-10-24-8-6-7-9-24/h16-19,21-22,24,30-31,40H,4-15,20H2,1-3H3,(H,37,41)(H,38,42)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 599.76 g/mol, XLogP of 5.71, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69420474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).