[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate

C34H43F2N5O4 — CID 68832095

IUPAC[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(CNCc2ccccc2)OC(=O)NCCN)c1
InChIInChI=1S/C34H43F2N5O4/c1-3-15-41(16-4-2)33(43)27-12-8-11-26(20-27)32(42)40-30(19-25-17-28(35)21-29(36)18-25)31(45-34(44)39-14-13-37)23-38-22-24-9-6-5-7-10-24/h5-12,17-18,20-21,30-31,38H,3-4,13-16,19,22-23,37H2,1-2H3,(H,39,44)(H,40,42)
InChIKeyCSQUVTKEWFKKHY-UHFFFAOYSA-N
MW623.75 g/mol
LogP4.41
Rot. Bonds17

About [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate

[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate (PubChem CID 68832095) has the molecular formula C34H43F2N5O4 and a molecular weight of 623.75 g/mol. Its IUPAC name is [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate
PubChem CID68832095
Molecular FormulaC34H43F2N5O4
Molecular Weight623.75 g/mol
Exact Mass623.33
IUPAC Name[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(CNCc2ccccc2)OC(=O)NCCN)c1
InChIInChI=1S/C34H43F2N5O4/c1-3-15-41(16-4-2)33(43)27-12-8-11-26(20-27)32(42)40-30(19-25-17-28(35)21-29(36)18-25)31(45-34(44)39-14-13-37)23-38-22-24-9-6-5-7-10-24/h5-12,17-18,20-21,30-31,38H,3-4,13-16,19,22-23,37H2,1-2H3,(H,39,44)(H,40,42)
InChIKeyCSQUVTKEWFKKHY-UHFFFAOYSA-N
XLogP4.41
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate
CID 91064410
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58619801
[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid
CID 10218850
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 68607640
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
CID 58802805

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate (CID 68832095) is [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(CNCc2ccccc2)OC(=O)NCCN)c1.
What is the InChIKey of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate?
The InChIKey is CSQUVTKEWFKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N5O4/c1-3-15-41(16-4-2)33(43)27-12-8-11-26(20-27)32(42)40-30(19-25-17-28(35)21-29(36)18-25)31(45-34(44)39-14-13-37)23-38-22-24-9-6-5-7-10-24/h5-12,17-18,20-21,30-31,38H,3-4,13-16,19,22-23,37H2,1-2H3,(H,39,44)(H,40,42).
What are the key properties of [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate?
[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate has a molecular weight of 623.75 g/mol, XLogP of 4.41, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 68832095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).