2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide

C45H53N3O6 — CID 22874999

IUPAC2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide
SMILESCN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)C(N)CN
InChIInChI=1S/C45H53N3O6/c1-48(45(49)40(47)27-46)28-41(51-30-36-19-9-3-10-20-36)43(53-32-38-23-13-5-14-24-38)44(54-33-39-25-15-6-16-26-39)42(52-31-37-21-11-4-12-22-37)34-50-29-35-17-7-2-8-18-35/h2-26,40-44H,27-34,46-47H2,1H3/t40?,41-,42+,43+,44+/m0/s1
InChIKeyZKKXLXAWXCTZAW-JMYGFSEDSA-N
MW731.93 g/mol
LogP6.29
Rot. Bonds23

About 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide

2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide (PubChem CID 22874999) has the molecular formula C45H53N3O6 and a molecular weight of 731.93 g/mol. Its IUPAC name is 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide.

Molecular Properties

Compound Name2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide
PubChem CID22874999
Molecular FormulaC45H53N3O6
Molecular Weight731.93 g/mol
Exact Mass731.39
IUPAC Name2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide
SMILESCN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)C(N)CN
InChIInChI=1S/C45H53N3O6/c1-48(45(49)40(47)27-46)28-41(51-30-36-19-9-3-10-20-36)43(53-32-38-23-13-5-14-24-38)44(54-33-39-25-15-6-16-26-39)42(52-31-37-21-11-4-12-22-37)34-50-29-35-17-7-2-8-18-35/h2-26,40-44H,27-34,46-47H2,1H3/t40?,41-,42+,43+,44+/m0/s1
InChIKeyZKKXLXAWXCTZAW-JMYGFSEDSA-N
XLogP6.29
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
3-amino-4-phenylmethoxybutan-2-one
CID 3355727

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide?
The IUPAC name of 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide (CID 22874999) is 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide.
What is the SMILES notation for 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide?
The canonical SMILES for 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide is CN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)C(N)CN.
What is the InChIKey of 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide?
The InChIKey is ZKKXLXAWXCTZAW-JMYGFSEDSA-N. The full InChI is InChI=1S/C45H53N3O6/c1-48(45(49)40(47)27-46)28-41(51-30-36-19-9-3-10-20-36)43(53-32-38-23-13-5-14-24-38)44(54-33-39-25-15-6-16-26-39)42(52-31-37-21-11-4-12-22-37)34-50-29-35-17-7-2-8-18-35/h2-26,40-44H,27-34,46-47H2,1H3/t40?,41-,42+,43+,44+/m0/s1.
What are the key properties of 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide?
2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide has a molecular weight of 731.93 g/mol, XLogP of 6.29, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexyl]propanamide is sourced from PubChem (CID 22874999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).