[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate

C40H50N5O9P — CID 16730022

IUPAC[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate
SMILESCCOP(=O)(CNC(=O)Oc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(N)c3)C(=O)N2Cc2cccc(N)c2)cc1)OCC
InChIInChI=1S/C40H50N5O9P/c1-4-52-55(50,53-5-2)26-43-39(48)54-34-18-14-28(15-19-34)23-36-38(47)37(46)35(22-27-12-16-33(51-3)17-13-27)44(24-29-8-6-10-31(41)20-29)40(49)45(36)25-30-9-7-11-32(42)21-30/h6-21,35-38,46-47H,4-5,22-26,41-42H2,1-3H3,(H,43,48)/t35-,36-,37+,38+/m1/s1
InChIKeyFNNUORDCGWUOCC-RNATXAOGSA-N
MW775.84 g/mol
LogP5.55
Rot. Bonds16

About [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate

[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate (PubChem CID 16730022) has the molecular formula C40H50N5O9P and a molecular weight of 775.84 g/mol. Its IUPAC name is [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate.

Molecular Properties

Compound Name[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate
PubChem CID16730022
Molecular FormulaC40H50N5O9P
Molecular Weight775.84 g/mol
Exact Mass775.33
IUPAC Name[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate
SMILESCCOP(=O)(CNC(=O)Oc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(N)c3)C(=O)N2Cc2cccc(N)c2)cc1)OCC
InChIInChI=1S/C40H50N5O9P/c1-4-52-55(50,53-5-2)26-43-39(48)54-34-18-14-28(15-19-34)23-36-38(47)37(46)35(22-27-12-16-33(51-3)17-13-27)44(24-29-8-6-10-31(41)20-29)40(49)45(36)25-30-9-7-11-32(42)21-30/h6-21,35-38,46-47H,4-5,22-26,41-42H2,1-3H3,(H,43,48)/t35-,36-,37+,38+/m1/s1
InChIKeyFNNUORDCGWUOCC-RNATXAOGSA-N
XLogP5.55
TPSA199.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.84
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate with MolForge

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Related Compounds

ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
ethyl (2R)-2-[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]oxypropanoate;phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphinic acid
CID 162029161
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
CID 46936303
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
CID 91239350
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 16729970
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
3-[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoyl]amino]propylphosphonic acid
CID 16729992
(4-methoxyphenyl) N-(3-aminophenyl)carbamate
CID 12941472

Frequently Asked Questions

What is the IUPAC name of [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate?
The IUPAC name of [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate (CID 16730022) is [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate.
What is the SMILES notation for [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate?
The canonical SMILES for [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate is CCOP(=O)(CNC(=O)Oc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(N)c3)C(=O)N2Cc2cccc(N)c2)cc1)OCC.
What is the InChIKey of [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate?
The InChIKey is FNNUORDCGWUOCC-RNATXAOGSA-N. The full InChI is InChI=1S/C40H50N5O9P/c1-4-52-55(50,53-5-2)26-43-39(48)54-34-18-14-28(15-19-34)23-36-38(47)37(46)35(22-27-12-16-33(51-3)17-13-27)44(24-29-8-6-10-31(41)20-29)40(49)45(36)25-30-9-7-11-32(42)21-30/h6-21,35-38,46-47H,4-5,22-26,41-42H2,1-3H3,(H,43,48)/t35-,36-,37+,38+/m1/s1.
What are the key properties of [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate?
[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate has a molecular weight of 775.84 g/mol, XLogP of 5.55, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate is sourced from PubChem (CID 16730022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).