methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate

C34H52N2O5 — CID 10984646

IUPACmethyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate
SMILESCOC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H52N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-32,37H,20-22H2,1-9H3/t29-,30-,31+,32-/m0/s1
InChIKeyOFJVBVPUFTXTIY-IHZBLBIESA-N
MW568.80 g/mol
LogP6.53
Rot. Bonds15

About methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate

methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate (PubChem CID 10984646) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate
PubChem CID10984646
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Namemethyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate
SMILESCOC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H52N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-32,37H,20-22H2,1-9H3/t29-,30-,31+,32-/m0/s1
InChIKeyOFJVBVPUFTXTIY-IHZBLBIESA-N
XLogP6.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
CID 10790865
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
CID 15781131
(1R,2S)-1-cyclopenta-2,4-dien-1-yl-2-(dibenzylamino)-4-methylpentan-1-ol
CID 101059761
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
CID 10624516
methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
CID 10790107
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976
2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
CID 175153951
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate?
The IUPAC name of methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate (CID 10984646) is methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate?
The canonical SMILES for methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate is COC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate?
The InChIKey is OFJVBVPUFTXTIY-IHZBLBIESA-N. The full InChI is InChI=1S/C34H52N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-32,37H,20-22H2,1-9H3/t29-,30-,31+,32-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate?
methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate has a molecular weight of 568.80 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate is sourced from PubChem (CID 10984646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).