methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C114H216N26O24 — CID 11788243

IUPACmethyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)OC
InChIInChI=1S/C114H216N26O24/c1-87(2)79-123-103(149)29-53-133(54-30-104(150)124-80-88(3)4)71-43-115-95(141)21-49-131(50-22-96(142)116-44-72-134(55-31-105(151)125-81-89(5)6)56-32-106(152)126-82-90(7)8)69-41-119-99(145)25-61-139(77-78-140(63-27-101(147)121-47-75-137(65-37-111(157)161-17)66-38-112(158)162-18)64-28-102(148)122-48-76-138(67-39-113(159)163-19)68-40-114(160)164-20)62-26-100(146)120-42-70-132(51-23-97(143)117-45-73-135(57-33-107(153)127-83-91(9)10)58-34-108(154)128-84-92(11)12)52-24-98(144)118-46-74-136(59-35-109(155)129-85-93(13)14)60-36-110(156)130-86-94(15)16/h87-94H,21-86H2,1-20H3,(H,115,141)(H,116,142)(H,117,143)(H,118,144)(H,119,145)(H,120,146)(H,121,147)(H,122,148)(H,123,149)(H,124,150)(H,125,151)(H,126,152)(H,127,153)(H,128,154)(H,129,155)(H,130,156)
InChIKeyDWDRRXGXYQFHQD-UHFFFAOYSA-N
MW2335.14 g/mol
LogP-0.39
Rot. Bonds103

About methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 11788243) has the molecular formula C114H216N26O24 and a molecular weight of 2335.14 g/mol. Its IUPAC name is methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID11788243
Molecular FormulaC114H216N26O24
Molecular Weight2335.14 g/mol
Exact Mass2333.65
IUPAC Namemethyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)OC
InChIInChI=1S/C114H216N26O24/c1-87(2)79-123-103(149)29-53-133(54-30-104(150)124-80-88(3)4)71-43-115-95(141)21-49-131(50-22-96(142)116-44-72-134(55-31-105(151)125-81-89(5)6)56-32-106(152)126-82-90(7)8)69-41-119-99(145)25-61-139(77-78-140(63-27-101(147)121-47-75-137(65-37-111(157)161-17)66-38-112(158)162-18)64-28-102(148)122-48-76-138(67-39-113(159)163-19)68-40-114(160)164-20)62-26-100(146)120-42-70-132(51-23-97(143)117-45-73-135(57-33-107(153)127-83-91(9)10)58-34-108(154)128-84-92(11)12)52-24-98(144)118-46-74-136(59-35-109(155)129-85-93(13)14)60-36-110(156)130-86-94(15)16/h87-94H,21-86H2,1-20H3,(H,115,141)(H,116,142)(H,117,143)(H,118,144)(H,119,145)(H,120,146)(H,121,147)(H,122,148)(H,123,149)(H,124,150)(H,125,151)(H,126,152)(H,127,153)(H,128,154)(H,129,155)(H,130,156)
InChIKeyDWDRRXGXYQFHQD-UHFFFAOYSA-N
XLogP-0.39
TPSA603.20 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds103
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002335.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 134432785
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 11804507
methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59248902
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 88970270
methyl 3-[ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]propanoate
CID 62026422
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327299
methyl 3-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-propylamino]ethyl]amino]ethylamino]propanoate
CID 118011739
methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 101164627

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 11788243) is methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)NCCN(CCC(=O)NCC(C)C)CCC(=O)NCC(C)C)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is DWDRRXGXYQFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H216N26O24/c1-87(2)79-123-103(149)29-53-133(54-30-104(150)124-80-88(3)4)71-43-115-95(141)21-49-131(50-22-96(142)116-44-72-134(55-31-105(151)125-81-89(5)6)56-32-106(152)126-82-90(7)8)69-41-119-99(145)25-61-139(77-78-140(63-27-101(147)121-47-75-137(65-37-111(157)161-17)66-38-112(158)162-18)64-28-102(148)122-48-76-138(67-39-113(159)163-19)68-40-114(160)164-20)62-26-100(146)120-42-70-132(51-23-97(143)117-45-73-135(57-33-107(153)127-83-91(9)10)58-34-108(154)128-84-92(11)12)52-24-98(144)118-46-74-136(59-35-109(155)129-85-93(13)14)60-36-110(156)130-86-94(15)16/h87-94H,21-86H2,1-20H3,(H,115,141)(H,116,142)(H,117,143)(H,118,144)(H,119,145)(H,120,146)(H,121,147)(H,122,148)(H,123,149)(H,124,150)(H,125,151)(H,126,152)(H,127,153)(H,128,154)(H,129,155)(H,130,156).
What are the key properties of methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 2335.14 g/mol, XLogP of -0.39, 103 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis[3-(2-methylpropylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 11788243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).