N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide

C35H39N6O7P — CID 73238261

IUPACN-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C35H39N6O7P/c1-23-11-9-10-16-29(23)33(44)40-30(22-42)34(45)38-24(2)32(43)41-31(21-25-17-19-26(20-18-25)39-35(36)37)49(46,47-27-12-5-3-6-13-27)48-28-14-7-4-8-15-28/h3-20,24,30-31,42H,21-22H2,1-2H3,(H,38,45)(H,40,44)(H,41,43)(H4,36,37,39)
InChIKeyTYRZSNKCILDHRL-UHFFFAOYSA-N
MW686.71 g/mol
LogP3.53
Rot. Bonds15

About N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide

N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide (PubChem CID 73238261) has the molecular formula C35H39N6O7P and a molecular weight of 686.71 g/mol. Its IUPAC name is N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide
PubChem CID73238261
Molecular FormulaC35H39N6O7P
Molecular Weight686.71 g/mol
Exact Mass686.26
IUPAC NameN-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C35H39N6O7P/c1-23-11-9-10-16-29(23)33(44)40-30(22-42)34(45)38-24(2)32(43)41-31(21-25-17-19-26(20-18-25)39-35(36)37)49(46,47-27-12-5-3-6-13-27)48-28-14-7-4-8-15-28/h3-20,24,30-31,42H,21-22H2,1-2H3,(H,38,45)(H,40,44)(H,41,43)(H4,36,37,39)
InChIKeyTYRZSNKCILDHRL-UHFFFAOYSA-N
XLogP3.53
TPSA207.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135541887
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
CID 24749066
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 53350169
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide (CID 73238261) is N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide?
The InChIKey is TYRZSNKCILDHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N6O7P/c1-23-11-9-10-16-29(23)33(44)40-30(22-42)34(45)38-24(2)32(43)41-31(21-25-17-19-26(20-18-25)39-35(36)37)49(46,47-27-12-5-3-6-13-27)48-28-14-7-4-8-15-28/h3-20,24,30-31,42H,21-22H2,1-2H3,(H,38,45)(H,40,44)(H,41,43)(H4,36,37,39).
What are the key properties of N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide?
N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide has a molecular weight of 686.71 g/mol, XLogP of 3.53, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 73238261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).