N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C142H250N44O24 — CID 59029978

IUPACN-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESNCCN(CCN)CCNC(=O)C1CC(=O)N(CCN(CCN2CC(C(=O)NCCN(CCN)CCN)CC2=O)CC(O)COc2ccc(C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)cc2)C1
InChIInChI=1S/C142H250N44O24/c143-17-41-167(42-18-144)57-33-159-135(199)109-81-125(191)179(89-109)73-65-175(66-74-180-90-110(82-126(180)192)136(200)160-34-58-168(43-19-145)44-20-146)97-117(187)101-207-121-9-1-105(2-10-121)133(106-3-11-122(12-4-106)208-102-118(188)98-176(67-75-181-91-111(83-127(181)193)137(201)161-35-59-169(45-21-147)46-22-148)68-76-182-92-112(84-128(182)194)138(202)162-36-60-170(47-23-149)48-24-150)134(107-5-13-123(14-6-107)209-103-119(189)99-177(69-77-183-93-113(85-129(183)195)139(203)163-37-61-171(49-25-151)50-26-152)70-78-184-94-114(86-130(184)196)140(204)164-38-62-172(51-27-153)52-28-154)108-7-15-124(16-8-108)210-104-120(190)100-178(71-79-185-95-115(87-131(185)197)141(205)165-39-63-173(53-29-155)54-30-156)72-80-186-96-116(88-132(186)198)142(206)166-40-64-174(55-31-157)56-32-158/h1-16,109-120,133-134,187-190H,17-104,143-158H2,(H,159,199)(H,160,200)(H,161,201)(H,162,202)(H,163,203)(H,164,204)(H,165,205)(H,166,206)
InChIKeyDOMUUVHVEAYKPZ-UHFFFAOYSA-N
MW2957.85 g/mol
LogP-15.71
Rot. Bonds113

About N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 59029978) has the molecular formula C142H250N44O24 and a molecular weight of 2957.85 g/mol. Its IUPAC name is N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID59029978
Molecular FormulaC142H250N44O24
Molecular Weight2957.85 g/mol
Exact Mass2955.97
IUPAC NameN-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESNCCN(CCN)CCNC(=O)C1CC(=O)N(CCN(CCN2CC(C(=O)NCCN(CCN)CCN)CC2=O)CC(O)COc2ccc(C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)cc2)C1
InChIInChI=1S/C142H250N44O24/c143-17-41-167(42-18-144)57-33-159-135(199)109-81-125(191)179(89-109)73-65-175(66-74-180-90-110(82-126(180)192)136(200)160-34-58-168(43-19-145)44-20-146)97-117(187)101-207-121-9-1-105(2-10-121)133(106-3-11-122(12-4-106)208-102-118(188)98-176(67-75-181-91-111(83-127(181)193)137(201)161-35-59-169(45-21-147)46-22-148)68-76-182-92-112(84-128(182)194)138(202)162-36-60-170(47-23-149)48-24-150)134(107-5-13-123(14-6-107)209-103-119(189)99-177(69-77-183-93-113(85-129(183)195)139(203)163-37-61-171(49-25-151)50-26-152)70-78-184-94-114(86-130(184)196)140(204)164-38-62-172(51-27-153)52-28-154)108-7-15-124(16-8-108)210-104-120(190)100-178(71-79-185-95-115(87-131(185)197)141(205)165-39-63-173(53-29-155)54-30-156)72-80-186-96-116(88-132(186)198)142(206)166-40-64-174(55-31-157)56-32-158/h1-16,109-120,133-134,187-190H,17-104,143-158H2,(H,159,199)(H,160,200)(H,161,201)(H,162,202)(H,163,203)(H,164,204)(H,165,205)(H,166,206)
InChIKeyDOMUUVHVEAYKPZ-UHFFFAOYSA-N
XLogP-15.71
TPSA968.32 Ų
H-Bond Donors28
H-Bond Acceptors52
Rotatable Bonds113
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002957.85
LogP ≤ 5-15.71
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1052

Analyze N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 59029978) is N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is NCCN(CCN)CCNC(=O)C1CC(=O)N(CCN(CCN2CC(C(=O)NCCN(CCN)CCN)CC2=O)CC(O)COc2ccc(C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)C(c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)c3ccc(OCC(O)CN(CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)CCN4CC(C(=O)NCCN(CCN)CCN)CC4=O)cc3)cc2)C1.
What is the InChIKey of N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DOMUUVHVEAYKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H250N44O24/c143-17-41-167(42-18-144)57-33-159-135(199)109-81-125(191)179(89-109)73-65-175(66-74-180-90-110(82-126(180)192)136(200)160-34-58-168(43-19-145)44-20-146)97-117(187)101-207-121-9-1-105(2-10-121)133(106-3-11-122(12-4-106)208-102-118(188)98-176(67-75-181-91-111(83-127(181)193)137(201)161-35-59-169(45-21-147)46-22-148)68-76-182-92-112(84-128(182)194)138(202)162-36-60-170(47-23-149)48-24-150)134(107-5-13-123(14-6-107)209-103-119(189)99-177(69-77-183-93-113(85-129(183)195)139(203)163-37-61-171(49-25-151)50-26-152)70-78-184-94-114(86-130(184)196)140(204)164-38-62-172(51-27-153)52-28-154)108-7-15-124(16-8-108)210-104-120(190)100-178(71-79-185-95-115(87-131(185)197)141(205)165-39-63-173(53-29-155)54-30-156)72-80-186-96-116(88-132(186)198)142(206)166-40-64-174(55-31-157)56-32-158/h1-16,109-120,133-134,187-190H,17-104,143-158H2,(H,159,199)(H,160,200)(H,161,201)(H,162,202)(H,163,203)(H,164,204)(H,165,205)(H,166,206).
What are the key properties of N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 2957.85 g/mol, XLogP of -15.71, 113 rotatable bonds, 28 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-aminoethyl)amino]ethyl]-1-[2-[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[4-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59029978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).