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

C56H74N5O11P — CID 145228122

IUPAC1-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
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC)c2)o1)C(CC)N(C=O)OC.CNCP(OCc1ccccc1)OCc1ccccc1.Cc1cc(CN2CCOCC2)ccc1C=O
InChIInChI=1S/C27H37N3O7.C16H20NO2P.C13H17NO2/c1-5-8-9-10-21(22(6-2)30(18-32)35-4)26(33)28-17-29-27(34)24-14-13-23(37-24)19-11-12-20(16-31)25(15-19)36-7-3;1-17-14-20(18-12-15-8-4-2-5-9-15)19-13-16-10-6-3-7-11-16;1-11-8-12(2-3-13(11)10-15)9-14-4-6-16-7-5-14/h11-16,18,21-22H,5-10,17H2,1-4H3,(H,28,33)(H,29,34);2-11,17H,12-14H2,1H3;2-3,8,10H,4-7,9H2,1H3
InChIKeyBDEUPBACRBWJBC-UHFFFAOYSA-N
MW1024.21 g/mol
LogP9.50
Rot. Bonds28

About 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

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 (PubChem CID 145228122) has the molecular formula C56H74N5O11P and a molecular weight of 1024.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID145228122
Molecular FormulaC56H74N5O11P
Molecular Weight1024.21 g/mol
Exact Mass1023.51
IUPAC Name1-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
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC)c2)o1)C(CC)N(C=O)OC.CNCP(OCc1ccccc1)OCc1ccccc1.Cc1cc(CN2CCOCC2)ccc1C=O
InChIInChI=1S/C27H37N3O7.C16H20NO2P.C13H17NO2/c1-5-8-9-10-21(22(6-2)30(18-32)35-4)26(33)28-17-29-27(34)24-14-13-23(37-24)19-11-12-20(16-31)25(15-19)36-7-3;1-17-14-20(18-12-15-8-4-2-5-9-15)19-13-16-10-6-3-7-11-16;1-11-8-12(2-3-13(11)10-15)9-14-4-6-16-7-5-14/h11-16,18,21-22H,5-10,17H2,1-4H3,(H,28,33)(H,29,34);2-11,17H,12-14H2,1H3;2-3,8,10H,4-7,9H2,1H3
InChIKeyBDEUPBACRBWJBC-UHFFFAOYSA-N
XLogP9.50
TPSA187.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.21
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

[[(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
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-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
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
dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436
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
dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate
CID 145228249
[3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid
CID 145228018
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
2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid
CID 145228244
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC)c2)o1)C(CC)N(C=O)OC.CNCP(OCc1ccccc1)OCc1ccccc1.Cc1cc(CN2CCOCC2)ccc1C=O.
What is the InChIKey of 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?
The InChIKey is BDEUPBACRBWJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7.C16H20NO2P.C13H17NO2/c1-5-8-9-10-21(22(6-2)30(18-32)35-4)26(33)28-17-29-27(34)24-14-13-23(37-24)19-11-12-20(16-31)25(15-19)36-7-3;1-17-14-20(18-12-15-8-4-2-5-9-15)19-13-16-10-6-3-7-11-16;1-11-8-12(2-3-13(11)10-15)9-14-4-6-16-7-5-14/h11-16,18,21-22H,5-10,17H2,1-4H3,(H,28,33)(H,29,34);2-11,17H,12-14H2,1H3;2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1024.21 g/mol, XLogP of 9.50, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145228122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).