Question 1

What is the IUPAC name of [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

Accepted Answer

The IUPAC name of [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate (CID 140633622) is [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate.

Question 2

What is the SMILES notation for [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

Accepted Answer

The canonical SMILES for [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is C=CC1=C(C)C(COC(=O)N(CC)CCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccccc43)c2C)c2cc(C(=O)NCCNC(=O)COCCOCC(COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccccc65)c3C)C(C)=C4C=C)(COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccccc65)c3C)C(C)=C4C=C)COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccc(F)cc65)c3C)c3ccccc3-4)ccc21.

Question 3

What is the InChIKey of [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

Accepted Answer

The InChIKey is RQLICNWVMADKHG-LJTOHCRMSA-N. The full InChI is InChI=1S/C170H193FN24O32/c1-19-113-97(8)134(85-224-166(212)192(22-4)64-60-180-162(208)150-100(11)142(184-104(150)15)81-130-122-36-28-31-39-138(122)188-158(130)204)125-76-108(42-47-118(113)125)154(200)176-56-52-172-146(196)89-216-68-72-220-93-170(94-221-73-69-217-90-147(197)173-53-57-177-155(201)109-43-48-119-114(20-2)98(9)135(126(119)77-109)86-225-167(213)193(23-5)65-61-181-163(209)151-101(12)143(185-105(151)16)82-131-123-37-29-32-40-139(123)189-159(131)205,95-222-74-70-218-91-148(198)174-54-58-178-156(202)110-44-49-120-115(21-3)99(10)136(127(120)78-110)87-226-168(214)194(24-6)66-62-182-164(210)152-102(13)144(186-106(152)17)83-132-124-38-30-33-41-140(124)190-160(132)206)96-223-75-71-219-92-149(199)175-55-59-179-157(203)111-45-50-121-116-34-26-27-35-117(116)137(128(121)79-111)88-227-169(215)195(25-7)67-63-183-165(211)153-103(14)145(187-107(153)18)84-133-129-80-112(171)46-51-141(129)191-161(133)207/h19-21,26-51,76-84,134-137,184-187H,1-3,22-25,52-75,85-96H2,4-18H3,(H,172,196)(H,173,197)(H,174,198)(H,175,199)(H,176,200)(H,177,201)(H,178,202)(H,179,203)(H,180,208)(H,181,209)(H,182,210)(H,183,211)(H,188,204)(H,189,205)(H,190,206)(H,191,207)/b130-81-,131-82-,132-83-,133-84-.

Question 4

What are the key properties of [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

Accepted Answer

[6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 3103.55 g/mol, XLogP of 18.02, 79 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 140633622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3103.55
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	[6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
PubChem CID	140633622
Molecular Formula	C170H193FN24O32
Molecular Weight	3103.55 g/mol
Exact Mass	3101.42
IUPAC Name	[6-[2-[[2-[2-[2,2-bis[2-[2-[2-[[3-[[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl-ethylcarbamoyl]oxymethyl]-1-ethenyl-2-methyl-3H-indene-5-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxymethyl]-3-[2-[2-[2-[[9-[[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxymethyl]-9H-fluorene-2-carbonyl]amino]ethylamino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-3-ethenyl-2-methyl-1H-inden-1-yl]methyl N-[2-[[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
SMILES	C=CC1=C(C)C(COC(=O)N(CC)CCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccccc43)c2C)c2cc(C(=O)NCCNC(=O)COCCOCC(COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccccc65)c3C)C(C)=C4C=C)(COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccccc65)c3C)C(C)=C4C=C)COCCOCC(=O)NCCNC(=O)c3ccc4c(c3)C(COC(=O)N(CC)CCNC(=O)c3c(C)[nH]c(/C=C5\C(=O)Nc6ccc(F)cc65)c3C)c3ccccc3-4)ccc21
InChI	InChI=1S/C170H193FN24O32/c1-19-113-97(8)134(85-224-166(212)192(22-4)64-60-180-162(208)150-100(11)142(184-104(150)15)81-130-122-36-28-31-39-138(122)188-158(130)204)125-76-108(42-47-118(113)125)154(200)176-56-52-172-146(196)89-216-68-72-220-93-170(94-221-73-69-217-90-147(197)173-53-57-177-155(201)109-43-48-119-114(20-2)98(9)135(126(119)77-109)86-225-167(213)193(23-5)65-61-181-163(209)151-101(12)143(185-105(151)16)82-131-123-37-29-32-40-139(123)189-159(131)205,95-222-74-70-218-91-148(198)174-54-58-178-156(202)110-44-49-120-115(21-3)99(10)136(127(120)78-110)87-226-168(214)194(24-6)66-62-182-164(210)152-102(13)144(186-106(152)17)83-132-124-38-30-33-41-140(124)190-160(132)206)96-223-75-71-219-92-149(199)175-55-59-179-157(203)111-45-50-121-116-34-26-27-35-117(116)137(128(121)79-111)88-227-169(215)195(25-7)67-63-183-165(211)153-103(14)145(187-107(153)18)84-133-129-80-112(171)46-51-141(129)191-161(133)207/h19-21,26-51,76-84,134-137,184-187H,1-3,22-25,52-75,85-96H2,4-18H3,(H,172,196)(H,173,197)(H,174,198)(H,175,199)(H,176,200)(H,177,201)(H,178,202)(H,179,203)(H,180,208)(H,181,209)(H,182,210)(H,183,211)(H,188,204)(H,189,205)(H,190,206)(H,191,207)/b130-81-,131-82-,132-83-,133-84-
InChIKey	RQLICNWVMADKHG-LJTOHCRMSA-N
XLogP	18.02
TPSA	720.76 Å²
H-Bond Donors	20
H-Bond Acceptors	32
Rotatable Bonds	79
Heavy Atoms	227
Complexity	—