trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one

C24H26Cl2N2O4 — CID 126620286

IUPACtrans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
SMILESN[C@]1(c2cc(C3C[C@H](O)C(=O)[C@](N)(c4ccccc4Cl)C3)ccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C24H26Cl2N2O4/c25-17-5-2-1-4-15(17)24(28)12-14(11-20(30)22(24)32)13-7-8-18(26)16(10-13)23(27)9-3-6-19(29)21(23)31/h1-2,4-5,7-8,10,14,19-20,29-30H,3,6,9,11-12,27-28H2/t14?,19-,20+,23+,24-/m1/s1
InChIKeyJSSAMPMNAHSTFJ-LWZWWKAFSA-N
MW477.39 g/mol
LogP2.92
Rot. Bonds3

About trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one

trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one (PubChem CID 126620286) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
PubChem CID126620286
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Nametrans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
SMILESN[C@]1(c2cc(C3C[C@H](O)C(=O)[C@](N)(c4ccccc4Cl)C3)ccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C24H26Cl2N2O4/c25-17-5-2-1-4-15(17)24(28)12-14(11-20(30)22(24)32)13-7-8-18(26)16(10-13)23(27)9-3-6-19(29)21(23)31/h1-2,4-5,7-8,10,14,19-20,29-30H,3,6,9,11-12,27-28H2/t14?,19-,20+,23+,24-/m1/s1
InChIKeyJSSAMPMNAHSTFJ-LWZWWKAFSA-N
XLogP2.92
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one (CID 126620286) is trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one is N[C@]1(c2cc(C3C[C@H](O)C(=O)[C@](N)(c4ccccc4Cl)C3)ccc2Cl)CCC[C@@H](O)C1=O.
What is the InChIKey of trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one?
The InChIKey is JSSAMPMNAHSTFJ-LWZWWKAFSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c25-17-5-2-1-4-15(17)24(28)12-14(11-20(30)22(24)32)13-7-8-18(26)16(10-13)23(27)9-3-6-19(29)21(23)31/h1-2,4-5,7-8,10,14,19-20,29-30H,3,6,9,11-12,27-28H2/t14?,19-,20+,23+,24-/m1/s1.
What are the key properties of trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one?
trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one has a molecular weight of 477.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 126620286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).