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

C30H43F2N3O3 — CID 69323294

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCCCNCC(OC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1)C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H43F2N3O3/c1-5-8-9-10-34-20-28(27(33)17-22-15-25(31)19-26(32)16-22)38-30(37)24-14-21(4)13-23(18-24)29(36)35(11-6-2)12-7-3/h13-16,18-19,27-28,34H,5-12,17,20,33H2,1-4H3
InChIKeyPMWUDKUPGXUKQN-UHFFFAOYSA-N
MW531.69 g/mol
LogP5.41
Rot. Bonds16

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

[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69323294) has the molecular formula C30H43F2N3O3 and a molecular weight of 531.69 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69323294
Molecular FormulaC30H43F2N3O3
Molecular Weight531.69 g/mol
Exact Mass531.33
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCCCNCC(OC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1)C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H43F2N3O3/c1-5-8-9-10-34-20-28(27(33)17-22-15-25(31)19-26(32)16-22)38-30(37)24-14-21(4)13-23(18-24)29(36)35(11-6-2)12-7-3/h13-16,18-19,27-28,34H,5-12,17,20,33H2,1-4H3
InChIKeyPMWUDKUPGXUKQN-UHFFFAOYSA-N
XLogP5.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066568
[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-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998847
[(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998622
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[(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-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[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-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69323294) is [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCCCNCC(OC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1)C(N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is PMWUDKUPGXUKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2N3O3/c1-5-8-9-10-34-20-28(27(33)17-22-15-25(31)19-26(32)16-22)38-30(37)24-14-21(4)13-23(18-24)29(36)35(11-6-2)12-7-3/h13-16,18-19,27-28,34H,5-12,17,20,33H2,1-4H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 531.69 g/mol, XLogP of 5.41, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69323294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).