(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide

C36H49N4O9P — CID 141460862

IUPAC(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(OCC)OCC)cc2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C36H49N4O9P/c1-5-9-11-16-30(29(6-2)35(43)40-46-23-26-14-12-10-13-15-26)34(42)37-24-38-36(44)32-22-21-31(49-32)27-17-19-28(20-18-27)33(41)39-25-50(45,47-7-3)48-8-4/h10,12-15,17-22,29-30H,5-9,11,16,23-25H2,1-4H3,(H,37,42)(H,38,44)(H,39,41)(H,40,43)/t29-,30-/m1/s1
InChIKeyBSIZEVCIPCDWLS-LOYHVIPDSA-N
MW712.78 g/mol
LogP6.17
Rot. Bonds22

About (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide

(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide (PubChem CID 141460862) has the molecular formula C36H49N4O9P and a molecular weight of 712.78 g/mol. Its IUPAC name is (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
PubChem CID141460862
Molecular FormulaC36H49N4O9P
Molecular Weight712.78 g/mol
Exact Mass712.32
IUPAC Name(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(OCC)OCC)cc2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C36H49N4O9P/c1-5-9-11-16-30(29(6-2)35(43)40-46-23-26-14-12-10-13-15-26)34(42)37-24-38-36(44)32-22-21-31(49-32)27-17-19-28(20-18-27)33(41)39-25-50(45,47-7-3)48-8-4/h10,12-15,17-22,29-30H,5-9,11,16,23-25H2,1-4H3,(H,37,42)(H,38,44)(H,39,41)(H,40,43)/t29-,30-/m1/s1
InChIKeyBSIZEVCIPCDWLS-LOYHVIPDSA-N
XLogP6.17
TPSA174.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460735
(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)-3-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460837
2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460912
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
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
[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225932
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
CID 145228265
[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
CID 137361708
[[4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 122699080

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide (CID 141460862) is (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(OCC)OCC)cc2)o1)[C@@H](CC)C(=O)NOCc1ccccc1.
What is the InChIKey of (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
The InChIKey is BSIZEVCIPCDWLS-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H49N4O9P/c1-5-9-11-16-30(29(6-2)35(43)40-46-23-26-14-12-10-13-15-26)34(42)37-24-38-36(44)32-22-21-31(49-32)27-17-19-28(20-18-27)33(41)39-25-50(45,47-7-3)48-8-4/h10,12-15,17-22,29-30H,5-9,11,16,23-25H2,1-4H3,(H,37,42)(H,38,44)(H,39,41)(H,40,43)/t29-,30-/m1/s1.
What are the key properties of (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide?
(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide has a molecular weight of 712.78 g/mol, XLogP of 6.17, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 141460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).