[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid

C34H45N4O10P — CID 118225933

IUPAC[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C34H45N4O10P/c1-4-7-9-14-26(28(5-2)38(23-39)47-20-24-12-10-8-11-13-24)32(40)35-21-36-34(42)30-18-17-29(48-30)25-15-16-27(31(19-25)46-6-3)33(41)37-22-49(43,44)45/h8,10-13,15-19,23,26,28H,4-7,9,14,20-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H2,43,44,45)/t26-,28-/m1/s1
InChIKeyTWTGIEKZVDZLAL-IXCJQBJRSA-N
MW700.73 g/mol
LogP4.58
Rot. Bonds21

About [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid

[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid (PubChem CID 118225933) has the molecular formula C34H45N4O10P and a molecular weight of 700.73 g/mol. Its IUPAC name is [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
PubChem CID118225933
Molecular FormulaC34H45N4O10P
Molecular Weight700.73 g/mol
Exact Mass700.29
IUPAC Name[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C34H45N4O10P/c1-4-7-9-14-26(28(5-2)38(23-39)47-20-24-12-10-8-11-13-24)32(40)35-21-36-34(42)30-18-17-29(48-30)25-15-16-27(31(19-25)46-6-3)33(41)37-22-49(43,44)45/h8,10-13,15-19,23,26,28H,4-7,9,14,20-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H2,43,44,45)/t26-,28-/m1/s1
InChIKeyTWTGIEKZVDZLAL-IXCJQBJRSA-N
XLogP4.58
TPSA196.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.73
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436
dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 137361716
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate
CID 145228059
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
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-[4-(diethoxyphosphorylmethylcarbamoyl)-3-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460837
[[(3R,4R)-4-[[[5-[3-ethoxy-4-[[methyl(phenylmethoxy)phosphoryl]methylcarbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(morpholin-4-ylmethyl)benzoate
CID 158384229
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163478468
dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 137361603

Frequently Asked Questions

What is the IUPAC name of [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?
The IUPAC name of [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid (CID 118225933) is [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid.
What is the SMILES notation for [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?
The canonical SMILES for [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.
What is the InChIKey of [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?
The InChIKey is TWTGIEKZVDZLAL-IXCJQBJRSA-N. The full InChI is InChI=1S/C34H45N4O10P/c1-4-7-9-14-26(28(5-2)38(23-39)47-20-24-12-10-8-11-13-24)32(40)35-21-36-34(42)30-18-17-29(48-30)25-15-16-27(31(19-25)46-6-3)33(41)37-22-49(43,44)45/h8,10-13,15-19,23,26,28H,4-7,9,14,20-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H2,43,44,45)/t26-,28-/m1/s1.
What are the key properties of [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid has a molecular weight of 700.73 g/mol, XLogP of 4.58, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 118225933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).