(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate

C143H114N14O21 — CID 58385630

IUPAC(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate
SMILESCc1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)cc6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C143H114N14O21/c1-92-13-2-30-129(75-92)174-134(164)81-103-37-35-93(36-38-103)76-94-39-57-107(58-40-94)147-138(168)156(119-20-9-31-130(88-119)175-140(170)149-109-67-49-99(50-68-109)77-95-41-59-104(60-42-95)144-135(165)153(113-14-3-24-123(158)82-113)114-15-4-25-124(159)83-114)120-21-10-32-131(89-120)176-143(173)152-112-73-55-102(56-74-112)80-98-47-65-108(66-48-98)148-139(169)157(121-22-11-33-132(90-121)177-141(171)150-110-69-51-100(52-70-110)78-96-43-61-105(62-44-96)145-136(166)154(115-16-5-26-125(160)84-115)116-17-6-27-126(161)85-116)122-23-12-34-133(91-122)178-142(172)151-111-71-53-101(54-72-111)79-97-45-63-106(64-46-97)146-137(167)155(117-18-7-28-127(162)86-117)118-19-8-29-128(163)87-118/h2-75,82-91,158-163H,76-81H2,1H3,(H,144,165)(H,145,166)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,150,171)(H,151,172)(H,152,173)
InChIKeyGRDMKNYVJUQEKH-UHFFFAOYSA-N
MW2364.56 g/mol
LogP32.63
Rot. Bonds36

About (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate

(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate (PubChem CID 58385630) has the molecular formula C143H114N14O21 and a molecular weight of 2364.56 g/mol. Its IUPAC name is (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate
PubChem CID58385630
Molecular FormulaC143H114N14O21
Molecular Weight2364.56 g/mol
Exact Mass2362.83
IUPAC Name(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate
SMILESCc1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)cc6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C143H114N14O21/c1-92-13-2-30-129(75-92)174-134(164)81-103-37-35-93(36-38-103)76-94-39-57-107(58-40-94)147-138(168)156(119-20-9-31-130(88-119)175-140(170)149-109-67-49-99(50-68-109)77-95-41-59-104(60-42-95)144-135(165)153(113-14-3-24-123(158)82-113)114-15-4-25-124(159)83-114)120-21-10-32-131(89-120)176-143(173)152-112-73-55-102(56-74-112)80-98-47-65-108(66-48-98)148-139(169)157(121-22-11-33-132(90-121)177-141(171)150-110-69-51-100(52-70-110)78-96-43-61-105(62-44-96)145-136(166)154(115-16-5-26-125(160)84-115)116-17-6-27-126(161)85-116)122-23-12-34-133(91-122)178-142(172)151-111-71-53-101(54-72-111)79-97-45-63-106(64-46-97)146-137(167)155(117-18-7-28-127(162)86-117)118-19-8-29-128(163)87-118/h2-75,82-91,158-163H,76-81H2,1H3,(H,144,165)(H,145,166)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,150,171)(H,151,172)(H,152,173)
InChIKeyGRDMKNYVJUQEKH-UHFFFAOYSA-N
XLogP32.63
TPSA462.70 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002364.56
LogP ≤ 532.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate with MolForge

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Related Compounds

[3-[[4-[[4-[[3-[3-hydroxy-N-[[4-[[4-[[3-[3-hydroxy-N-[[4-[(4-hydroxyphenyl)methyl]phenyl]carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenyl] 2-[4-[[4-[[[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-(3-hydroxyphenyl)carbamoyl]amino]phenyl]methyl]phenyl]acetate
CID 58385625
[3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate
CID 118485983
[3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[[4-[[4-[[3-[3-hydroxy-N-[[4-[(4-hydroxyphenyl)methyl]phenyl]carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate
CID 88912432
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
2-(4-chlorophenyl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 5085866
2-(3-methylphenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 133239925
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
(2,4,6-trimethylphenyl) 2-(4-acetamidophenyl)acetate
CID 32993567
N-ethyl-N-[3-(phenylcarbamoyloxy)phenyl]carbamate
CID 23210449

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate?
The IUPAC name of (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate (CID 58385630) is (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate?
The canonical SMILES for (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate is Cc1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)c7cccc(OC(=O)Nc8ccc(Cc9ccc(NC(=O)N(c%10cccc(O)c%10)c%10cccc(O)c%10)cc9)cc8)c7)cc6)cc5)c4)cc3)cc2)c1.
What is the InChIKey of (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate?
The InChIKey is GRDMKNYVJUQEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C143H114N14O21/c1-92-13-2-30-129(75-92)174-134(164)81-103-37-35-93(36-38-103)76-94-39-57-107(58-40-94)147-138(168)156(119-20-9-31-130(88-119)175-140(170)149-109-67-49-99(50-68-109)77-95-41-59-104(60-42-95)144-135(165)153(113-14-3-24-123(158)82-113)114-15-4-25-124(159)83-114)120-21-10-32-131(89-120)176-143(173)152-112-73-55-102(56-74-112)80-98-47-65-108(66-48-98)148-139(169)157(121-22-11-33-132(90-121)177-141(171)150-110-69-51-100(52-70-110)78-96-43-61-105(62-44-96)145-136(166)154(115-16-5-26-125(160)84-115)116-17-6-27-126(161)85-116)122-23-12-34-133(91-122)178-142(172)151-111-71-53-101(54-72-111)79-97-45-63-106(64-46-97)146-137(167)155(117-18-7-28-127(162)86-117)118-19-8-29-128(163)87-118/h2-75,82-91,158-163H,76-81H2,1H3,(H,144,165)(H,145,166)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,150,171)(H,151,172)(H,152,173).
What are the key properties of (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate?
(3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate has a molecular weight of 2364.56 g/mol, XLogP of 32.63, 36 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[4-[[4-[[[3-[[4-[[4-[bis[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]-[3-[[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamoyloxy]phenyl]carbamoyl]amino]phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 58385630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).