(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one

C27H34N2O3 — CID 5327561

IUPAC(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
SMILESO=C1N(CC2CC2)[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C27H34N2O3/c30-24(16-20-9-5-2-6-10-20)25-26(31)23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(25)18-22-13-14-22/h1-10,21-26,30-31H,11-18H2/t23-,24+,25-,26+/m1/s1
InChIKeyPQMBODHCTIXNLD-ZJSPYRCASA-N
MW434.58 g/mol
LogP3.49
Rot. Bonds9

About (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one

(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one (PubChem CID 5327561) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
PubChem CID5327561
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
SMILESO=C1N(CC2CC2)[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C27H34N2O3/c30-24(16-20-9-5-2-6-10-20)25-26(31)23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(25)18-22-13-14-22/h1-10,21-26,30-31H,11-18H2/t23-,24+,25-,26+/m1/s1
InChIKeyPQMBODHCTIXNLD-ZJSPYRCASA-N
XLogP3.49
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one (CID 5327561) is (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one is O=C1N(CC2CC2)[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1.
What is the InChIKey of (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The InChIKey is PQMBODHCTIXNLD-ZJSPYRCASA-N. The full InChI is InChI=1S/C27H34N2O3/c30-24(16-20-9-5-2-6-10-20)25-26(31)23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(25)18-22-13-14-22/h1-10,21-26,30-31H,11-18H2/t23-,24+,25-,26+/m1/s1.
What are the key properties of (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one has a molecular weight of 434.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 5327561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).