(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide

C38H53N4O10P — CID 141460735

IUPAC(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCP(=O)(OCC)OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C38H53N4O10P/c1-6-11-13-18-32(31(7-2)37(45)42-49-24-27-16-14-12-15-17-27)36(44)39-25-40-38(46)34-20-19-33(52-34)28-21-29(23-30(22-28)48-8-3)35(43)41-26-53(47,50-9-4)51-10-5/h12,14-17,19-23,31-32H,6-11,13,18,24-26H2,1-5H3,(H,39,44)(H,40,46)(H,41,43)(H,42,45)/t31-,32-/m1/s1
InChIKeyOENUHJHGRWSNQZ-ROJLCIKYSA-N
MW756.83 g/mol
LogP6.57
Rot. Bonds24

About (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide

(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide (PubChem CID 141460735) has the molecular formula C38H53N4O10P and a molecular weight of 756.83 g/mol. Its IUPAC name is (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
PubChem CID141460735
Molecular FormulaC38H53N4O10P
Molecular Weight756.83 g/mol
Exact Mass756.35
IUPAC Name(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCP(=O)(OCC)OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C38H53N4O10P/c1-6-11-13-18-32(31(7-2)37(45)42-49-24-27-16-14-12-15-17-27)36(44)39-25-40-38(46)34-20-19-33(52-34)28-21-29(23-30(22-28)48-8-3)35(43)41-26-53(47,50-9-4)51-10-5/h12,14-17,19-23,31-32H,6-11,13,18,24-26H2,1-5H3,(H,39,44)(H,40,46)(H,41,43)(H,42,45)/t31-,32-/m1/s1
InChIKeyOENUHJHGRWSNQZ-ROJLCIKYSA-N
XLogP6.57
TPSA183.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460862
(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)-3-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460837
methyl 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 141460779
2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460912
3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118226077
2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
CID 154502133
(2R)-2-[[3-ethoxy-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 141460798
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
(2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide
CID 141460707
bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
CID 146176548
[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 118226068
methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 141460909

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide (CID 141460735) is (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCP(=O)(OCC)OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1.
What is the InChIKey of (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The InChIKey is OENUHJHGRWSNQZ-ROJLCIKYSA-N. The full InChI is InChI=1S/C38H53N4O10P/c1-6-11-13-18-32(31(7-2)37(45)42-49-24-27-16-14-12-15-17-27)36(44)39-25-40-38(46)34-20-19-33(52-34)28-21-29(23-30(22-28)48-8-3)35(43)41-26-53(47,50-9-4)51-10-5/h12,14-17,19-23,31-32H,6-11,13,18,24-26H2,1-5H3,(H,39,44)(H,40,46)(H,41,43)(H,42,45)/t31-,32-/m1/s1.
What are the key properties of (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide has a molecular weight of 756.83 g/mol, XLogP of 6.57, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 141460735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).