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

C31H41F2N5O3 — CID 69323196

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCCCn2ccnc2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H41F2N5O3/c1-4-9-38(10-5-2)30(39)24-13-22(3)14-25(18-24)31(40)41-29(20-35-7-6-11-37-12-8-36-21-37)28(34)17-23-15-26(32)19-27(33)16-23/h8,12-16,18-19,21,28-29,35H,4-7,9-11,17,20,34H2,1-3H3
InChIKeyTXCBHLFEWCMQRP-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.51
Rot. Bonds16

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

[3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69323196) has the molecular formula C31H41F2N5O3 and a molecular weight of 569.70 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69323196
Molecular FormulaC31H41F2N5O3
Molecular Weight569.70 g/mol
Exact Mass569.32
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCCCn2ccnc2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H41F2N5O3/c1-4-9-38(10-5-2)30(39)24-13-22(3)14-25(18-24)31(40)41-29(20-35-7-6-11-37-12-8-36-21-37)28(34)17-23-15-26(32)19-27(33)16-23/h8,12-16,18-19,21,28-29,35H,4-7,9-11,17,20,34H2,1-3H3
InChIKeyTXCBHLFEWCMQRP-UHFFFAOYSA-N
XLogP4.51
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69323196) is [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCCCn2ccnc2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is TXCBHLFEWCMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N5O3/c1-4-9-38(10-5-2)30(39)24-13-22(3)14-25(18-24)31(40)41-29(20-35-7-6-11-37-12-8-36-21-37)28(34)17-23-15-26(32)19-27(33)16-23/h8,12-16,18-19,21,28-29,35H,4-7,9-11,17,20,34H2,1-3H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-(3-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 569.70 g/mol, XLogP of 4.51, 16 rotatable bonds, 2 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-imidazol-1-ylpropylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69323196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).