2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate

C102H192N16O42 — CID 101212752

IUPAC2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate
SMILESO=C(CCN(CCO)CCO)OCCN(CCOC(=O)CCN(CCO)CCO)CCC(=O)OCCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCC(=O)N1CCN(C(=O)CCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CC1
InChIInChI=1S/C102H192N16O42/c119-61-33-103(34-62-120)17-3-91(137)153-81-53-113(54-82-154-92(138)4-18-104(35-63-121)36-64-122)25-11-99(145)149-77-49-111(50-78-150-100(146)12-26-114(55-83-155-93(139)5-19-105(37-65-123)38-66-124)56-84-156-94(140)6-20-106(39-67-125)40-68-126)15-1-89(135)117-29-31-118(32-30-117)90(136)2-16-112(51-79-151-101(147)13-27-115(57-85-157-95(141)7-21-107(41-69-127)42-70-128)58-86-158-96(142)8-22-108(43-71-129)44-72-130)52-80-152-102(148)14-28-116(59-87-159-97(143)9-23-109(45-73-131)46-74-132)60-88-160-98(144)10-24-110(47-75-133)48-76-134/h119-134H,1-88H2
InChIKeyOVULXNBMOXVVFD-UHFFFAOYSA-N
MW2314.73 g/mol
LogP-12.26
Rot. Bonds110

About 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate

2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate (PubChem CID 101212752) has the molecular formula C102H192N16O42 and a molecular weight of 2314.73 g/mol. Its IUPAC name is 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate.

Molecular Properties

Compound Name2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate
PubChem CID101212752
Molecular FormulaC102H192N16O42
Molecular Weight2314.73 g/mol
Exact Mass2313.34
IUPAC Name2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate
SMILESO=C(CCN(CCO)CCO)OCCN(CCOC(=O)CCN(CCO)CCO)CCC(=O)OCCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCC(=O)N1CCN(C(=O)CCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CC1
InChIInChI=1S/C102H192N16O42/c119-61-33-103(34-62-120)17-3-91(137)153-81-53-113(54-82-154-92(138)4-18-104(35-63-121)36-64-122)25-11-99(145)149-77-49-111(50-78-150-100(146)12-26-114(55-83-155-93(139)5-19-105(37-65-123)38-66-124)56-84-156-94(140)6-20-106(39-67-125)40-68-126)15-1-89(135)117-29-31-118(32-30-117)90(136)2-16-112(51-79-151-101(147)13-27-115(57-85-157-95(141)7-21-107(41-69-127)42-70-128)58-86-158-96(142)8-22-108(43-71-129)44-72-130)52-80-152-102(148)14-28-116(59-87-159-97(143)9-23-109(45-73-131)46-74-132)60-88-160-98(144)10-24-110(47-75-133)48-76-134/h119-134H,1-88H2
InChIKeyOVULXNBMOXVVFD-UHFFFAOYSA-N
XLogP-12.26
TPSA725.26 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds110
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002314.73
LogP ≤ 5-12.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate with MolForge

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Related Compounds

2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl-dimethylazanium chloride
CID 89232161
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
2-(azepan-1-yl)ethyl 3-[bis(2-hydroxyethyl)amino]propanoate;prop-2-enoyl chloride
CID 174185931
propyl 3-[2-(6-aminohexylcarbamoyloxy)ethyl-(2-hydroxyethyl)amino]propanoate
CID 153354034
3-[bis(2-ethoxyethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 82960429
2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate
CID 162508997
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
2-[bis(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60686615
4-[2-hydroxyethyl(propyl)amino]-1-morpholin-4-ylbutan-1-one
CID 62014831
ethyl 3-[2-ethoxyethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 151749760
pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate
CID 139547436

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate?
The IUPAC name of 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate (CID 101212752) is 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate.
What is the SMILES notation for 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate?
The canonical SMILES for 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate is O=C(CCN(CCO)CCO)OCCN(CCOC(=O)CCN(CCO)CCO)CCC(=O)OCCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCC(=O)N1CCN(C(=O)CCN(CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCOC(=O)CCN(CCO)CCO)CCOC(=O)CCN(CCO)CCO)CC1.
What is the InChIKey of 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate?
The InChIKey is OVULXNBMOXVVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H192N16O42/c119-61-33-103(34-62-120)17-3-91(137)153-81-53-113(54-82-154-92(138)4-18-104(35-63-121)36-64-122)25-11-99(145)149-77-49-111(50-78-150-100(146)12-26-114(55-83-155-93(139)5-19-105(37-65-123)38-66-124)56-84-156-94(140)6-20-106(39-67-125)40-68-126)15-1-89(135)117-29-31-118(32-30-117)90(136)2-16-112(51-79-151-101(147)13-27-115(57-85-157-95(141)7-21-107(41-69-127)42-70-128)58-86-158-96(142)8-22-108(43-71-129)44-72-130)52-80-152-102(148)14-28-116(59-87-159-97(143)9-23-109(45-73-131)46-74-132)60-88-160-98(144)10-24-110(47-75-133)48-76-134/h119-134H,1-88H2.
What are the key properties of 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate?
2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate has a molecular weight of 2314.73 g/mol, XLogP of -12.26, 110 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[3-[4-[3-[bis[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]propanoyl]piperazin-1-yl]-3-oxopropyl]-[2-[3-[bis[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]propanoyloxy]ethyl]amino]ethoxy]-3-oxopropyl]-[2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl]amino]ethyl 3-[bis(2-hydroxyethyl)amino]propanoate is sourced from PubChem (CID 101212752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).