[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid

C35H45F2N5O4 — CID 10218850

IUPAC[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(C(N)c2cc(F)cc(F)c2)C(CNCc2ccccc2)N(CCC)C(=O)O)c1
InChIInChI=1S/C35H45F2N5O4/c1-4-15-41(16-5-2)34(44)26-14-10-13-25(18-26)33(43)40-32(31(38)27-19-28(36)21-29(37)20-27)30(42(17-6-3)35(45)46)23-39-22-24-11-8-7-9-12-24/h7-14,18-21,30-32,39H,4-6,15-17,22-23,38H2,1-3H3,(H,40,43)(H,45,46)
InChIKeyRZSVQHLMYYFYPO-UHFFFAOYSA-N
MW637.77 g/mol
LogP5.57
Rot. Bonds17

About [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid

[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid (PubChem CID 10218850) has the molecular formula C35H45F2N5O4 and a molecular weight of 637.77 g/mol. Its IUPAC name is [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid.

Molecular Properties

Compound Name[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid
PubChem CID10218850
Molecular FormulaC35H45F2N5O4
Molecular Weight637.77 g/mol
Exact Mass637.34
IUPAC Name[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(C(N)c2cc(F)cc(F)c2)C(CNCc2ccccc2)N(CCC)C(=O)O)c1
InChIInChI=1S/C35H45F2N5O4/c1-4-15-41(16-5-2)34(44)26-14-10-13-25(18-26)33(43)40-32(31(38)27-19-28(36)21-29(37)20-27)30(42(17-6-3)35(45)46)23-39-22-24-11-8-7-9-12-24/h7-14,18-21,30-32,39H,4-6,15-17,22-23,38H2,1-3H3,(H,40,43)(H,45,46)
InChIKeyRZSVQHLMYYFYPO-UHFFFAOYSA-N
XLogP5.57
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
[1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] N-(2-aminoethyl)carbamate
CID 68832095
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-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl] (2R)-2,6-diaminohexanoate
CID 91064410
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-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
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
(benzylamino)methyl (2S)-6-amino-3-(3,5-difluorophenyl)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-(propylamino)hexanoate
CID 10240313
[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

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid?
The IUPAC name of [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid (CID 10218850) is [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid.
What is the SMILES notation for [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid?
The canonical SMILES for [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(C(N)c2cc(F)cc(F)c2)C(CNCc2ccccc2)N(CCC)C(=O)O)c1.
What is the InChIKey of [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid?
The InChIKey is RZSVQHLMYYFYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N5O4/c1-4-15-41(16-5-2)34(44)26-14-10-13-25(18-26)33(43)40-32(31(38)27-19-28(36)21-29(37)20-27)30(42(17-6-3)35(45)46)23-39-22-24-11-8-7-9-12-24/h7-14,18-21,30-32,39H,4-6,15-17,22-23,38H2,1-3H3,(H,40,43)(H,45,46).
What are the key properties of [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid?
[4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid has a molecular weight of 637.77 g/mol, XLogP of 5.57, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(benzylamino)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]butan-2-yl]-propylcarbamic acid is sourced from PubChem (CID 10218850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).