[[(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

C48H62N5O11P — CID 158384229

IUPAC[[(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
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(C)(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIInChI=1S/C48H62N5O11P/c1-6-9-11-16-39(41(7-2)53(33-54)64-48(58)38-19-17-36(27-34(38)4)29-52-23-25-60-26-24-52)45(55)49-31-50-47(57)43-22-21-42(63-43)37-18-20-40(44(28-37)61-8-3)46(56)51-32-65(5,59)62-30-35-14-12-10-13-15-35/h10,12-15,17-22,27-28,33,39,41H,6-9,11,16,23-26,29-32H2,1-5H3,(H,49,55)(H,50,57)(H,51,56)/t39-,41-,65?/m1/s1
InChIKeyGWEGGTVMXSUXDT-PUKDBJDPSA-N
MW916.02 g/mol
LogP7.31
Rot. Bonds25

About [[(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

[[(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 (PubChem CID 158384229) has the molecular formula C48H62N5O11P and a molecular weight of 916.02 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID158384229
Molecular FormulaC48H62N5O11P
Molecular Weight916.02 g/mol
Exact Mass915.42
IUPAC Name[[(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
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(C)(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIInChI=1S/C48H62N5O11P/c1-6-9-11-16-39(41(7-2)53(33-54)64-48(58)38-19-17-36(27-34(38)4)29-52-23-25-60-26-24-52)45(55)49-31-50-47(57)43-22-21-42(63-43)37-18-20-40(44(28-37)61-8-3)46(56)51-32-65(5,59)62-30-35-14-12-10-13-15-35/h10,12-15,17-22,27-28,33,39,41H,6-9,11,16,23-26,29-32H2,1-5H3,(H,49,55)(H,50,57)(H,51,56)/t39-,41-,65?/m1/s1
InChIKeyGWEGGTVMXSUXDT-PUKDBJDPSA-N
XLogP7.31
TPSA195.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.02
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [[(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 with MolForge

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Related Compounds

bis[[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[2-methyl-4-(morpholin-4-ylmethyl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
CID 137360869
2-[[2-(carboxymethoxy)-4-[5-[[2-[1-[formyl-[2-methyl-4-(morpholin-4-ylmethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361200
[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
1-bis(phenylmethoxy)phosphanyl-N-methylmethanamine;5-(3-ethoxy-4-formylphenyl)-N-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide;2-methyl-4-(morpholin-4-ylmethyl)benzaldehyde
CID 145228122
[[(3R,4R)-4-[[[5-[3-ethoxy-4-[[(2S)-4-oxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-methyl-4-(methylideneamino)benzoate
CID 145228043
2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361452
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361355
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163989137
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate
CID 147267048
[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate
CID 159398342
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 [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(C)(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C.
What is the InChIKey of [[(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?
The InChIKey is GWEGGTVMXSUXDT-PUKDBJDPSA-N. The full InChI is InChI=1S/C48H62N5O11P/c1-6-9-11-16-39(41(7-2)53(33-54)64-48(58)38-19-17-36(27-34(38)4)29-52-23-25-60-26-24-52)45(55)49-31-50-47(57)43-22-21-42(63-43)37-18-20-40(44(28-37)61-8-3)46(56)51-32-65(5,59)62-30-35-14-12-10-13-15-35/h10,12-15,17-22,27-28,33,39,41H,6-9,11,16,23-26,29-32H2,1-5H3,(H,49,55)(H,50,57)(H,51,56)/t39-,41-,65?/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 916.02 g/mol, XLogP of 7.31, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 158384229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).