3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C31H45F2N3O4 — CID 69319767

IUPAC3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](CO)[C@@H](C)CC)c1
InChIInChI=1S/C31H45F2N3O4/c1-6-9-35(10-7-2)30(39)23-11-20(4)12-24(16-23)31(40)36(28(19-37)21(5)8-3)18-29(38)27(34)15-22-13-25(32)17-26(33)14-22/h11-14,16-17,21,27-29,37-38H,6-10,15,18-19,34H2,1-5H3/t21-,27-,28-,29+/m0/s1
InChIKeyGSJWLBAEVWZLIX-POBVQFHHSA-N
MW561.71 g/mol
LogP4.32
Rot. Bonds15

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69319767) has the molecular formula C31H45F2N3O4 and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID69319767
Molecular FormulaC31H45F2N3O4
Molecular Weight561.71 g/mol
Exact Mass561.34
IUPAC Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](CO)[C@@H](C)CC)c1
InChIInChI=1S/C31H45F2N3O4/c1-6-9-35(10-7-2)30(39)23-11-20(4)12-24(16-23)31(40)36(28(19-37)21(5)8-3)18-29(38)27(34)15-22-13-25(32)17-26(33)14-22/h11-14,16-17,21,27-29,37-38H,6-10,15,18-19,34H2,1-5H3/t21-,27-,28-,29+/m0/s1
InChIKeyGSJWLBAEVWZLIX-POBVQFHHSA-N
XLogP4.32
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69319767) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](CO)[C@@H](C)CC)c1.
What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is GSJWLBAEVWZLIX-POBVQFHHSA-N. The full InChI is InChI=1S/C31H45F2N3O4/c1-6-9-35(10-7-2)30(39)23-11-20(4)12-24(16-23)31(40)36(28(19-37)21(5)8-3)18-29(38)27(34)15-22-13-25(32)17-26(33)14-22/h11-14,16-17,21,27-29,37-38H,6-10,15,18-19,34H2,1-5H3/t21-,27-,28-,29+/m0/s1.
What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 561.71 g/mol, XLogP of 4.32, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69319767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).