dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium

C85H80N5O22P2+ — CID 159812447

IUPACdibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
SMILESO=C(CCC(NP(=O)(OCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NC(CCO[P+](=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H50N3O13P.C33H29N2O9P/c56-49(63-32-37-14-4-1-5-15-37)29-28-48(51(58)65-34-39-18-8-3-9-19-39)54-69(62,68-35-40-24-26-41(27-25-40)55(60)61)67-31-30-47(50(57)64-33-38-16-6-2-7-17-38)53-52(59)66-36-46-44-22-12-10-20-42(44)43-21-11-13-23-45(43)46;36-32(41-20-23-8-2-1-3-9-23)31(18-19-43-45(40)44-21-24-14-16-25(17-15-24)35(38)39)34-33(37)42-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h1-27,46-48H,28-36H2,(H,53,59)(H,54,62);1-17,30-31H,18-22H2/p+1
InChIKeyJBKLWMGELMUOLC-UHFFFAOYSA-O
MW1585.54 g/mol
LogP16.33
Rot. Bonds38

About dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium

dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium (PubChem CID 159812447) has the molecular formula C85H80N5O22P2+ and a molecular weight of 1585.54 g/mol. Its IUPAC name is dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium.

Molecular Properties

Compound Namedibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
PubChem CID159812447
Molecular FormulaC85H80N5O22P2+
Molecular Weight1585.54 g/mol
Exact Mass1584.48
IUPAC Namedibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
SMILESO=C(CCC(NP(=O)(OCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NC(CCO[P+](=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H50N3O13P.C33H29N2O9P/c56-49(63-32-37-14-4-1-5-15-37)29-28-48(51(58)65-34-39-18-8-3-9-19-39)54-69(62,68-35-40-24-26-41(27-25-40)55(60)61)67-31-30-47(50(57)64-33-38-16-6-2-7-17-38)53-52(59)66-36-46-44-22-12-10-20-42(44)43-21-11-13-23-45(43)46;36-32(41-20-23-8-2-1-3-9-23)31(18-19-43-45(40)44-21-24-14-16-25(17-15-24)35(38)39)34-33(37)42-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h1-27,46-48H,28-36H2,(H,53,59)(H,54,62);1-17,30-31H,18-22H2/p+1
InChIKeyJBKLWMGELMUOLC-UHFFFAOYSA-O
XLogP16.33
TPSA351.23 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.54
LogP ≤ 516.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium 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

dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate
CID 158080614
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
CID 132577332
dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate
CID 67748198
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium?
The IUPAC name of dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium (CID 159812447) is dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium.
What is the SMILES notation for dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium?
The canonical SMILES for dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium is O=C(CCC(NP(=O)(OCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NC(CCO[P+](=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium?
The InChIKey is JBKLWMGELMUOLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H50N3O13P.C33H29N2O9P/c56-49(63-32-37-14-4-1-5-15-37)29-28-48(51(58)65-34-39-18-8-3-9-19-39)54-69(62,68-35-40-24-26-41(27-25-40)55(60)61)67-31-30-47(50(57)64-33-38-16-6-2-7-17-38)53-52(59)66-36-46-44-22-12-10-20-42(44)43-21-11-13-23-45(43)46;36-32(41-20-23-8-2-1-3-9-23)31(18-19-43-45(40)44-21-24-14-16-25(17-15-24)35(38)39)34-33(37)42-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h1-27,46-48H,28-36H2,(H,53,59)(H,54,62);1-17,30-31H,18-22H2/p+1.
What are the key properties of dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium?
dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium has a molecular weight of 1585.54 g/mol, XLogP of 16.33, 38 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium is sourced from PubChem (CID 159812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).