[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C38H43F2N3O3 — CID 10258438

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccccc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C38H43F2N3O3/c1-4-14-43(15-5-2)37(44)31-16-26(3)17-32(22-31)38(45)46-36(35(41)21-28-19-33(39)23-34(40)20-28)25-42-24-27-10-9-13-30(18-27)29-11-7-6-8-12-29/h6-13,16-20,22-23,35-36,42H,4-5,14-15,21,24-25,41H2,1-3H3/t35-,36+/m0/s1
InChIKeyRMHGOYCONHLERN-MPQUPPDSSA-N
MW627.78 g/mol
LogP7.09
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 10258438) has the molecular formula C38H43F2N3O3 and a molecular weight of 627.78 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID10258438
Molecular FormulaC38H43F2N3O3
Molecular Weight627.78 g/mol
Exact Mass627.33
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccccc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C38H43F2N3O3/c1-4-14-43(15-5-2)37(44)31-16-26(3)17-32(22-31)38(45)46-36(35(41)21-28-19-33(39)23-34(40)20-28)25-42-24-27-10-9-13-30(18-27)29-11-7-6-8-12-29/h6-13,16-20,22-23,35-36,42H,4-5,14-15,21,24-25,41H2,1-3H3/t35-,36+/m0/s1
InChIKeyRMHGOYCONHLERN-MPQUPPDSSA-N
XLogP7.09
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 10258438) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccccc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is RMHGOYCONHLERN-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H43F2N3O3/c1-4-14-43(15-5-2)37(44)31-16-26(3)17-32(22-31)38(45)46-36(35(41)21-28-19-33(39)23-34(40)20-28)25-42-24-27-10-9-13-30(18-27)29-11-7-6-8-12-29/h6-13,16-20,22-23,35-36,42H,4-5,14-15,21,24-25,41H2,1-3H3/t35-,36+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 627.78 g/mol, XLogP of 7.09, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 10258438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).