[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

C31H40N4O5S — CID 69317754

IUPAC[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)OC(CNCc2cccc(OC)c2)C(N)Cc2cccs2)c1
InChIInChI=1S/C31H40N4O5S/c1-4-11-35(12-5-2)30(37)23-15-22(29(33)36)16-24(17-23)31(38)40-28(27(32)18-26-10-7-13-41-26)20-34-19-21-8-6-9-25(14-21)39-3/h6-10,13-17,27-28,34H,4-5,11-12,18-20,32H2,1-3H3,(H2,33,36)
InChIKeyGXTDECGWXGSKBF-UHFFFAOYSA-N
MW580.75 g/mol
LogP4.00
Rot. Bonds16

About [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (PubChem CID 69317754) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

Molecular Properties

Compound Name[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
PubChem CID69317754
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)OC(CNCc2cccc(OC)c2)C(N)Cc2cccs2)c1
InChIInChI=1S/C31H40N4O5S/c1-4-11-35(12-5-2)30(37)23-15-22(29(33)36)16-24(17-23)31(38)40-28(27(32)18-26-10-7-13-41-26)20-34-19-21-8-6-9-25(14-21)39-3/h6-10,13-17,27-28,34H,4-5,11-12,18-20,32H2,1-3H3,(H2,33,36)
InChIKeyGXTDECGWXGSKBF-UHFFFAOYSA-N
XLogP4.00
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69495814
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69320978
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066530
[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69323512
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 58998702
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[(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-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58802808
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The IUPAC name of [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (CID 69317754) is [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.
What is the SMILES notation for [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The canonical SMILES for [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)OC(CNCc2cccc(OC)c2)C(N)Cc2cccs2)c1.
What is the InChIKey of [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The InChIKey is GXTDECGWXGSKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-4-11-35(12-5-2)30(37)23-15-22(29(33)36)16-24(17-23)31(38)40-28(27(32)18-26-10-7-13-41-26)20-34-19-21-8-6-9-25(14-21)39-3/h6-10,13-17,27-28,34H,4-5,11-12,18-20,32H2,1-3H3,(H2,33,36).
What are the key properties of [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate has a molecular weight of 580.75 g/mol, XLogP of 4.00, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is sourced from PubChem (CID 69317754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).