[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

C32H38ClFN4O4 — CID 58998702

IUPAC[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2ccccc2)C(N)Cc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C32H38ClFN4O4/c1-3-10-38(11-4-2)31(40)24-15-23(30(36)39)16-25(17-24)32(41)42-29(20-37-19-21-8-6-5-7-9-21)28(35)14-22-12-26(33)18-27(34)13-22/h5-9,12-13,15-18,28-29,37H,3-4,10-11,14,19-20,35H2,1-2H3,(H2,36,39)/t28?,29-/m1/s1
InChIKeyIZGGYZHBCRNSJE-YPJJGMIRSA-N
MW597.13 g/mol
LogP4.73
Rot. Bonds15

About [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (PubChem CID 58998702) has the molecular formula C32H38ClFN4O4 and a molecular weight of 597.13 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
PubChem CID58998702
Molecular FormulaC32H38ClFN4O4
Molecular Weight597.13 g/mol
Exact Mass596.26
IUPAC Name[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2ccccc2)C(N)Cc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C32H38ClFN4O4/c1-3-10-38(11-4-2)31(40)24-15-23(30(36)39)16-25(17-24)32(41)42-29(20-37-19-21-8-6-5-7-9-21)28(35)14-22-12-26(33)18-27(34)13-22/h5-9,12-13,15-18,28-29,37H,3-4,10-11,14,19-20,35H2,1-2H3,(H2,36,39)/t28?,29-/m1/s1
InChIKeyIZGGYZHBCRNSJE-YPJJGMIRSA-N
XLogP4.73
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.13
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69323512
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976
[(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-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69320978
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
[(2R,3S)-3-amino-1-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998847

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The IUPAC name of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (CID 58998702) is [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The canonical SMILES for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2ccccc2)C(N)Cc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
The InChIKey is IZGGYZHBCRNSJE-YPJJGMIRSA-N. The full InChI is InChI=1S/C32H38ClFN4O4/c1-3-10-38(11-4-2)31(40)24-15-23(30(36)39)16-25(17-24)32(41)42-29(20-37-19-21-8-6-5-7-9-21)28(35)14-22-12-26(33)18-27(34)13-22/h5-9,12-13,15-18,28-29,37H,3-4,10-11,14,19-20,35H2,1-2H3,(H2,36,39)/t28?,29-/m1/s1.
What are the key properties of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate has a molecular weight of 597.13 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is sourced from PubChem (CID 58998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).