(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one

C39H58N2O5 — CID 5327279

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one
SMILESCC(O)CC1C(CCN2C(=O)N(CCC3C(CC(C)O)C3(C)C)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)C1(C)C
InChIInChI=1S/C39H58N2O5/c1-25(42)21-31-29(38(31,3)4)17-19-40-33(23-27-13-9-7-10-14-27)35(44)36(45)34(24-28-15-11-8-12-16-28)41(37(40)46)20-18-30-32(22-26(2)43)39(30,5)6/h7-16,25-26,29-36,42-45H,17-24H2,1-6H3/t25?,26?,29?,30?,31?,32?,33-,34-,35+,36+/m1/s1
InChIKeyJNHYHLHMBTYIMN-IQVGKYBMSA-N
MW634.90 g/mol
LogP5.53
Rot. Bonds14

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one (PubChem CID 5327279) has the molecular formula C39H58N2O5 and a molecular weight of 634.90 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one
PubChem CID5327279
Molecular FormulaC39H58N2O5
Molecular Weight634.90 g/mol
Exact Mass634.43
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one
SMILESCC(O)CC1C(CCN2C(=O)N(CCC3C(CC(C)O)C3(C)C)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)C1(C)C
InChIInChI=1S/C39H58N2O5/c1-25(42)21-31-29(38(31,3)4)17-19-40-33(23-27-13-9-7-10-14-27)35(44)36(45)34(24-28-15-11-8-12-16-28)41(37(40)46)20-18-30-32(22-26(2)43)39(30,5)6/h7-16,25-26,29-36,42-45H,17-24H2,1-6H3/t25?,26?,29?,30?,31?,32?,33-,34-,35+,36+/m1/s1
InChIKeyJNHYHLHMBTYIMN-IQVGKYBMSA-N
XLogP5.53
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one (CID 5327279) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one is CC(O)CC1C(CCN2C(=O)N(CCC3C(CC(C)O)C3(C)C)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)C1(C)C.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one?
The InChIKey is JNHYHLHMBTYIMN-IQVGKYBMSA-N. The full InChI is InChI=1S/C39H58N2O5/c1-25(42)21-31-29(38(31,3)4)17-19-40-33(23-27-13-9-7-10-14-27)35(44)36(45)34(24-28-15-11-8-12-16-28)41(37(40)46)20-18-30-32(22-26(2)43)39(30,5)6/h7-16,25-26,29-36,42-45H,17-24H2,1-6H3/t25?,26?,29?,30?,31?,32?,33-,34-,35+,36+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one has a molecular weight of 634.90 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one is sourced from PubChem (CID 5327279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).