4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 123283540) has the molecular formula C129H172F4N20O28 and a molecular weight of 2526.90 g/mol. Its IUPAC name is 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

Compound Name	4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
PubChem CID	123283540
Molecular Formula	C129H172F4N20O28
Molecular Weight	2526.90 g/mol
Exact Mass	2525.26
IUPAC Name	4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
SMILES	CCN(CC)CCN(C(=O)OCCCCNC(=O)COCCOCC(OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChI	InChI=1S/C129H172F4N20O28/c1-18-146(19-2)46-50-150(122(162)113-79(9)104(138-83(113)13)70-96-92-66-88(130)34-38-100(92)142-118(96)158)126(166)178-54-30-26-42-134-109(154)75-171-59-58-170-74-108(176-64-61-173-77-111(156)136-44-28-32-56-180-128(168)152(52-48-148(22-5)23-6)124(164)115-81(11)106(140-85(115)15)72-98-94-68-90(132)36-40-102(94)144-120(98)160)117(177-65-62-174-78-112(157)137-45-29-33-57-181-129(169)153(53-49-149(24-7)25-8)125(165)116-82(12)107(141-86(116)16)73-99-95-69-91(133)37-41-103(95)145-121(99)161)87(17)175-63-60-172-76-110(155)135-43-27-31-55-179-127(167)151(51-47-147(20-3)21-4)123(163)114-80(10)105(139-84(114)14)71-97-93-67-89(131)35-39-101(93)143-119(97)159/h34-41,66-73,87,108,117,138-141H,18-33,42-65,74-78H2,1-17H3,(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,142,158)(H,143,159)(H,144,160)(H,145,161)/b96-70-,97-71-,98-72-,99-73-
InChIKey	OPWIAHXVCPRUTL-GLDULKCUSA-N
XLogP	14.62
TPSA	569.20 Å²
H-Bond Donors	12
H-Bond Acceptors	32
Rotatable Bonds	75
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.90
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 123283540) is 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(CC)CCN(C(=O)OCCCCNC(=O)COCCOCC(OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)OCCOCC(=O)NCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is OPWIAHXVCPRUTL-GLDULKCUSA-N. The full InChI is InChI=1S/C129H172F4N20O28/c1-18-146(19-2)46-50-150(122(162)113-79(9)104(138-83(113)13)70-96-92-66-88(130)34-38-100(92)142-118(96)158)126(166)178-54-30-26-42-134-109(154)75-171-59-58-170-74-108(176-64-61-173-77-111(156)136-44-28-32-56-180-128(168)152(52-48-148(22-5)23-6)124(164)115-81(11)106(140-85(115)15)72-98-94-68-90(132)36-40-102(94)144-120(98)160)117(177-65-62-174-78-112(157)137-45-29-33-57-181-129(169)153(53-49-149(24-7)25-8)125(165)116-82(12)107(141-86(116)16)73-99-95-69-91(133)37-41-103(95)145-121(99)161)87(17)175-63-60-172-76-110(155)135-43-27-31-55-179-127(167)151(51-47-147(20-3)21-4)123(163)114-80(10)105(139-84(114)14)71-97-93-67-89(131)35-39-101(93)143-119(97)159/h34-41,66-73,87,108,117,138-141H,18-33,42-65,74-78H2,1-17H3,(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,142,158)(H,143,159)(H,144,160)(H,145,161)/b96-70-,97-71-,98-72-,99-73-.

What are the key properties of 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

Where does this data come from?

All data for 4-[[2-[2-[2,3,4-tris[2-[2-[4-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxybutylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 123283540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).