[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

C130H105N13O19 — CID 58385625

IUPAC[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
SMILESCN(C(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3cccc(N(C(=O)Nc4ccc(Cc5ccc(NC(=O)Oc6cccc(N(C(=O)Nc7ccc(Cc8ccc(O)cc8)cc7)c7cccc(O)c7)c6)cc5)cc4)c4cccc(O)c4)c3)cc2)cc1)c1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(O)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C130H105N13O19/c1-139(103-11-7-25-118(80-103)159-122(150)74-94-31-29-84(30-32-94)69-85-35-53-97(54-36-85)133-125(153)141(106-14-4-22-115(147)77-106)109-17-8-26-119(81-109)161-129(157)137-101-63-45-91(46-64-101)71-87-37-55-96(56-38-87)132-124(152)140(104-12-2-20-113(145)75-104)105-13-3-21-114(146)76-105)123(151)131-95-51-33-86(34-52-95)70-90-43-61-100(62-44-90)136-128(156)160-120-27-9-18-110(82-120)142(107-15-5-23-116(148)78-107)126(154)134-98-57-39-88(40-58-98)72-92-47-65-102(66-48-92)138-130(158)162-121-28-10-19-111(83-121)143(108-16-6-24-117(149)79-108)127(155)135-99-59-41-89(42-60-99)73-93-49-67-112(144)68-50-93/h2-68,75-83,144-149H,69-74H2,1H3,(H,131,151)(H,132,152)(H,133,153)(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,138,158)
InChIKeyDDUQITYMNMEXHV-UHFFFAOYSA-N
MW2153.34 g/mol
LogP29.00
Rot. Bonds33

About [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

[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 (PubChem CID 58385625) has the molecular formula C130H105N13O19 and a molecular weight of 2153.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58385625
Molecular FormulaC130H105N13O19
Molecular Weight2153.34 g/mol
Exact Mass2151.76
IUPAC Name[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
SMILESCN(C(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3cccc(N(C(=O)Nc4ccc(Cc5ccc(NC(=O)Oc6cccc(N(C(=O)Nc7ccc(Cc8ccc(O)cc8)cc7)c7cccc(O)c7)c6)cc5)cc4)c4cccc(O)c4)c3)cc2)cc1)c1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(O)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C130H105N13O19/c1-139(103-11-7-25-118(80-103)159-122(150)74-94-31-29-84(30-32-94)69-85-35-53-97(54-36-85)133-125(153)141(106-14-4-22-115(147)77-106)109-17-8-26-119(81-109)161-129(157)137-101-63-45-91(46-64-101)71-87-37-55-96(56-38-87)132-124(152)140(104-12-2-20-113(145)75-104)105-13-3-21-114(146)76-105)123(151)131-95-51-33-86(34-52-95)70-90-43-61-100(62-44-90)136-128(156)160-120-27-9-18-110(82-120)142(107-15-5-23-116(148)78-107)126(154)134-98-57-39-88(40-58-98)72-92-47-65-102(66-48-92)138-130(158)162-121-28-10-19-111(83-121)143(108-16-6-24-117(149)79-108)127(155)135-99-59-41-89(42-60-99)73-93-49-67-112(144)68-50-93/h2-68,75-83,144-149H,69-74H2,1H3,(H,131,151)(H,132,152)(H,133,153)(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,138,158)
InChIKeyDDUQITYMNMEXHV-UHFFFAOYSA-N
XLogP29.00
TPSA424.37 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.34
LogP ≤ 529.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[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-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
[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
1-(3-hydroxyphenyl)-1-methyl-3-propylurea
CID 107734166
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
N-ethyl-N-[3-(phenylcarbamoyloxy)phenyl]carbamate
CID 23210449
(4-phenylphenyl) N-[4-[[4-[(4-phenylphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 67179519
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3cccc(N(C(=O)Nc4ccc(Cc5ccc(NC(=O)Oc6cccc(N(C(=O)Nc7ccc(Cc8ccc(O)cc8)cc7)c7cccc(O)c7)c6)cc5)cc4)c4cccc(O)c4)c3)cc2)cc1)c1cccc(OC(=O)Cc2ccc(Cc3ccc(NC(=O)N(c4cccc(O)c4)c4cccc(OC(=O)Nc5ccc(Cc6ccc(NC(=O)N(c7cccc(O)c7)c7cccc(O)c7)cc6)cc5)c4)cc3)cc2)c1.
What is the InChIKey of [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?
The InChIKey is DDUQITYMNMEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H105N13O19/c1-139(103-11-7-25-118(80-103)159-122(150)74-94-31-29-84(30-32-94)69-85-35-53-97(54-36-85)133-125(153)141(106-14-4-22-115(147)77-106)109-17-8-26-119(81-109)161-129(157)137-101-63-45-91(46-64-101)71-87-37-55-96(56-38-87)132-124(152)140(104-12-2-20-113(145)75-104)105-13-3-21-114(146)76-105)123(151)131-95-51-33-86(34-52-95)70-90-43-61-100(62-44-90)136-128(156)160-120-27-9-18-110(82-120)142(107-15-5-23-116(148)78-107)126(154)134-98-57-39-88(40-58-98)72-92-47-65-102(66-48-92)138-130(158)162-121-28-10-19-111(83-121)143(108-16-6-24-117(149)79-108)127(155)135-99-59-41-89(42-60-99)73-93-49-67-112(144)68-50-93/h2-68,75-83,144-149H,69-74H2,1H3,(H,131,151)(H,132,152)(H,133,153)(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,138,158).
What are the key properties of [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?
[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 has a molecular weight of 2153.34 g/mol, XLogP of 29.00, 33 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).