[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C29H41F2N3O4 — CID 154066568

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNC(CC)CO)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H41F2N3O4/c1-5-8-34(9-6-2)28(36)21-10-19(4)11-22(15-21)29(37)38-27(17-33-25(7-3)18-35)26(32)14-20-12-23(30)16-24(31)13-20/h10-13,15-16,25-27,33,35H,5-9,14,17-18,32H2,1-4H3/t25?,26-,27+/m0/s1
InChIKeyVFVRDXAYXJSKPJ-GDRMZMBQSA-N
MW533.66 g/mol
LogP3.99
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 154066568) has the molecular formula C29H41F2N3O4 and a molecular weight of 533.66 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID154066568
Molecular FormulaC29H41F2N3O4
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNC(CC)CO)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H41F2N3O4/c1-5-8-34(9-6-2)28(36)21-10-19(4)11-22(15-21)29(37)38-27(17-33-25(7-3)18-35)26(32)14-20-12-23(30)16-24(31)13-20/h10-13,15-16,25-27,33,35H,5-9,14,17-18,32H2,1-4H3/t25?,26-,27+/m0/s1
InChIKeyVFVRDXAYXJSKPJ-GDRMZMBQSA-N
XLogP3.99
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[(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-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347
[(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
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
[(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-(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
[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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 154066568) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNC(CC)CO)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is VFVRDXAYXJSKPJ-GDRMZMBQSA-N. The full InChI is InChI=1S/C29H41F2N3O4/c1-5-8-34(9-6-2)28(36)21-10-19(4)11-22(15-21)29(37)38-27(17-33-25(7-3)18-35)26(32)14-20-12-23(30)16-24(31)13-20/h10-13,15-16,25-27,33,35H,5-9,14,17-18,32H2,1-4H3/t25?,26-,27+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 533.66 g/mol, XLogP of 3.99, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 154066568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).