3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide

C51H50N6O11 — CID 89285270

IUPAC3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C(=O)NCCOCCc3cn([C@H]4CC[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc1-c1c2ccc(=O)cc-2oc2c(CNC(=O)c3ccc(CN)cc3)c(O)ccc12
InChIInChI=1S/C51H50N6O11/c1-29-2-7-34(22-40(29)45-38-14-12-36(59)23-43(38)68-46-39(45)15-16-42(60)41(46)26-55-48(62)33-8-3-30(24-52)4-9-33)49(63)54-25-31-5-10-32(11-6-31)47(61)53-19-21-66-20-18-35-27-57(51(65)56-50(35)64)44-17-13-37(28-58)67-44/h2-12,14-16,22-23,27,37,44,58,60H,13,17-21,24-26,28,52H2,1H3,(H,53,61)(H,54,63)(H,55,62)(H,56,64,65)/t37-,44+/m0/s1
InChIKeyBLVKKPYVZQRWNB-JXKGKHKJSA-N
MW922.99 g/mol
LogP4.41
Rot. Bonds17

About 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide

3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide (PubChem CID 89285270) has the molecular formula C51H50N6O11 and a molecular weight of 922.99 g/mol. Its IUPAC name is 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide
PubChem CID89285270
Molecular FormulaC51H50N6O11
Molecular Weight922.99 g/mol
Exact Mass922.35
IUPAC Name3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C(=O)NCCOCCc3cn([C@H]4CC[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc1-c1c2ccc(=O)cc-2oc2c(CNC(=O)c3ccc(CN)cc3)c(O)ccc12
InChIInChI=1S/C51H50N6O11/c1-29-2-7-34(22-40(29)45-38-14-12-36(59)23-43(38)68-46-39(45)15-16-42(60)41(46)26-55-48(62)33-8-3-30(24-52)4-9-33)49(63)54-25-31-5-10-32(11-6-31)47(61)53-19-21-66-20-18-35-27-57(51(65)56-50(35)64)44-17-13-37(28-58)67-44/h2-12,14-16,22-23,27,37,44,58,60H,13,17-21,24-26,28,52H2,1H3,(H,53,61)(H,54,63)(H,55,62)(H,56,64,65)/t37-,44+/m0/s1
InChIKeyBLVKKPYVZQRWNB-JXKGKHKJSA-N
XLogP4.41
TPSA257.31 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 54.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide (CID 89285270) is 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(C(=O)NCCOCCc3cn([C@H]4CC[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc1-c1c2ccc(=O)cc-2oc2c(CNC(=O)c3ccc(CN)cc3)c(O)ccc12.
What is the InChIKey of 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide?
The InChIKey is BLVKKPYVZQRWNB-JXKGKHKJSA-N. The full InChI is InChI=1S/C51H50N6O11/c1-29-2-7-34(22-40(29)45-38-14-12-36(59)23-43(38)68-46-39(45)15-16-42(60)41(46)26-55-48(62)33-8-3-30(24-52)4-9-33)49(63)54-25-31-5-10-32(11-6-31)47(61)53-19-21-66-20-18-35-27-57(51(65)56-50(35)64)44-17-13-37(28-58)67-44/h2-12,14-16,22-23,27,37,44,58,60H,13,17-21,24-26,28,52H2,1H3,(H,53,61)(H,54,63)(H,55,62)(H,56,64,65)/t37-,44+/m0/s1.
What are the key properties of 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide?
3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide has a molecular weight of 922.99 g/mol, XLogP of 4.41, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 89285270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).