[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate

C29H41ClFN3O4 — CID 58998745

IUPAC[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)CCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C29H41ClFN3O4/c1-4-12-34(13-5-2)28(35)10-7-11-29(36)38-27(20-33-19-21-8-6-9-25(16-21)37-3)26(32)17-22-14-23(30)18-24(31)15-22/h6,8-9,14-16,18,26-27,33H,4-5,7,10-13,17,19-20,32H2,1-3H3/t26-,27+/m0/s1
InChIKeyKHXYHRCUEVEZCI-RRPNLBNLSA-N
MW550.12 g/mol
LogP4.88
Rot. Bonds17

About [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate

[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate (PubChem CID 58998745) has the molecular formula C29H41ClFN3O4 and a molecular weight of 550.12 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
PubChem CID58998745
Molecular FormulaC29H41ClFN3O4
Molecular Weight550.12 g/mol
Exact Mass549.28
IUPAC Name[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)CCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C29H41ClFN3O4/c1-4-12-34(13-5-2)28(35)10-7-11-29(36)38-27(20-33-19-21-8-6-9-25(16-21)37-3)26(32)17-22-14-23(30)18-24(31)15-22/h6,8-9,14-16,18,26-27,33H,4-5,7,10-13,17,19-20,32H2,1-3H3/t26-,27+/m0/s1
InChIKeyKHXYHRCUEVEZCI-RRPNLBNLSA-N
XLogP4.88
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 69323263
[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
CID 158190047
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 58998702
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
CID 69321148
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
CID 69317487
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69320978
(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide
CID 68608847
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate (CID 58998745) is [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate is CCCN(CCC)C(=O)CCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1cc(F)cc(Cl)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?
The InChIKey is KHXYHRCUEVEZCI-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H41ClFN3O4/c1-4-12-34(13-5-2)28(35)10-7-11-29(36)38-27(20-33-19-21-8-6-9-25(16-21)37-3)26(32)17-22-14-23(30)18-24(31)15-22/h6,8-9,14-16,18,26-27,33H,4-5,7,10-13,17,19-20,32H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?
[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate has a molecular weight of 550.12 g/mol, XLogP of 4.88, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate is sourced from PubChem (CID 58998745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).