[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C34H42F2N4O5 — CID 69319332

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(NC(=O)OC)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)32(41)25-12-22(3)13-26(18-25)33(42)45-31(30(37)17-24-14-27(35)19-28(36)15-24)21-38-20-23-8-7-9-29(16-23)39-34(43)44-4/h7-9,12-16,18-19,30-31,38H,5-6,10-11,17,20-21,37H2,1-4H3,(H,39,43)
InChIKeyPJKFSADPSHZEOL-UHFFFAOYSA-N
MW624.73 g/mol
LogP5.60
Rot. Bonds15

About [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69319332) has the molecular formula C34H42F2N4O5 and a molecular weight of 624.73 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69319332
Molecular FormulaC34H42F2N4O5
Molecular Weight624.73 g/mol
Exact Mass624.31
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(NC(=O)OC)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)32(41)25-12-22(3)13-26(18-25)33(42)45-31(30(37)17-24-14-27(35)19-28(36)15-24)21-38-20-23-8-7-9-29(16-23)39-34(43)44-4/h7-9,12-16,18-19,30-31,38H,5-6,10-11,17,20-21,37H2,1-4H3,(H,39,43)
InChIKeyPJKFSADPSHZEOL-UHFFFAOYSA-N
XLogP5.60
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
CID 58802805
[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69319332) is [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(NC(=O)OC)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is PJKFSADPSHZEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)32(41)25-12-22(3)13-26(18-25)33(42)45-31(30(37)17-24-14-27(35)19-28(36)15-24)21-38-20-23-8-7-9-29(16-23)39-34(43)44-4/h7-9,12-16,18-19,30-31,38H,5-6,10-11,17,20-21,37H2,1-4H3,(H,39,43).
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 624.73 g/mol, XLogP of 5.60, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69319332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).