tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate

C39H56F2N4O6 — CID 10439809

IUPACtert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C39H56F2N4O6/c1-7-15-44(16-8-2)37(49)30-19-26(3)18-29(23-30)36(48)43-33(22-28-20-31(40)24-32(41)21-28)34(46)13-14-42-35(47)12-11-27-10-9-17-45(25-27)38(50)51-39(4,5)6/h18-21,23-24,27,33-34,46H,7-17,22,25H2,1-6H3,(H,42,47)(H,43,48)/t27?,33-,34-/m0/s1
InChIKeyGPGUZDRTUBJALE-RGUZYRHWSA-N
MW714.89 g/mol
LogP6.17
Rot. Bonds16

About tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 10439809) has the molecular formula C39H56F2N4O6 and a molecular weight of 714.89 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID10439809
Molecular FormulaC39H56F2N4O6
Molecular Weight714.89 g/mol
Exact Mass714.42
IUPAC Nametert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C39H56F2N4O6/c1-7-15-44(16-8-2)37(49)30-19-26(3)18-29(23-30)36(48)43-33(22-28-20-31(40)24-32(41)21-28)34(46)13-14-42-35(47)12-11-27-10-9-17-45(25-27)38(50)51-39(4,5)6/h18-21,23-24,27,33-34,46H,7-17,22,25H2,1-6H3,(H,42,47)(H,43,48)/t27?,33-,34-/m0/s1
InChIKeyGPGUZDRTUBJALE-RGUZYRHWSA-N
XLogP6.17
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-[3-[[(3S,4R)-4-[(3,5-difluorophenyl)methyl]-6-[3-(dipropylcarbamoyl)-5-methylphenyl]-3-hydroxy-6-oxohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 58936492
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-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421003
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)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419314
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586534
tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
CID 58966723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)CCC2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is GPGUZDRTUBJALE-RGUZYRHWSA-N. The full InChI is InChI=1S/C39H56F2N4O6/c1-7-15-44(16-8-2)37(49)30-19-26(3)18-29(23-30)36(48)43-33(22-28-20-31(40)24-32(41)21-28)34(46)13-14-42-35(47)12-11-27-10-9-17-45(25-27)38(50)51-39(4,5)6/h18-21,23-24,27,33-34,46H,7-17,22,25H2,1-6H3,(H,42,47)(H,43,48)/t27?,33-,34-/m0/s1.
What are the key properties of tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 714.89 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 10439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).