5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

C124H152F8N28O28 — CID 170236319

IUPAC5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)CN(CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C3CCN(C(=O)C(CCC(=O)N4CCC(N(CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)C4)NC(=O)C(CCC(=O)O)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12
InChIInChI=1S/C124H152F8N28O28/c125-121(126)27-39-155(75-121)107(167)61-143-115(179)87-21-33-135-95-13-9-83(53-91(87)95)185-49-5-1-29-139-101(161)68-157(69-102(162)140-30-2-6-50-186-84-10-14-96-92(54-84)88(22-34-136-96)116(180)144-62-108(168)156-40-28-122(127,128)76-156)79-25-37-153(65-79)106(166)19-17-100(148-119(183)99(18-20-111(171)172)147-105(165)67-149-41-43-150(72-112(173)174)45-47-152(74-114(177)178)48-46-151(44-42-149)73-113(175)176)120(184)154-38-26-80(66-154)158(70-103(163)141-31-3-7-51-187-85-11-15-97-93(55-85)89(23-35-137-97)117(181)145-63-109(169)159-77-123(129,130)57-81(159)59-133)71-104(164)142-32-4-8-52-188-86-12-16-98-94(56-86)90(24-36-138-98)118(182)146-64-110(170)160-78-124(131,132)58-82(160)60-134/h9-16,21-24,33-36,53-56,79-82,99-100H,1-8,17-20,25-32,37-52,57-58,61-78H2,(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,165)(H,148,183)(H,171,172)(H,173,174)(H,175,176)(H,177,178)
InChIKeyWJZIZUBJDGAMCT-UHFFFAOYSA-N
MW2634.73 g/mol
LogP2.15
Rot. Bonds64

About 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (PubChem CID 170236319) has the molecular formula C124H152F8N28O28 and a molecular weight of 2634.73 g/mol. Its IUPAC name is 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
PubChem CID170236319
Molecular FormulaC124H152F8N28O28
Molecular Weight2634.73 g/mol
Exact Mass2633.12
IUPAC Name5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)CN(CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C3CCN(C(=O)C(CCC(=O)N4CCC(N(CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)C4)NC(=O)C(CCC(=O)O)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12
InChIInChI=1S/C124H152F8N28O28/c125-121(126)27-39-155(75-121)107(167)61-143-115(179)87-21-33-135-95-13-9-83(53-91(87)95)185-49-5-1-29-139-101(161)68-157(69-102(162)140-30-2-6-50-186-84-10-14-96-92(54-84)88(22-34-136-96)116(180)144-62-108(168)156-40-28-122(127,128)76-156)79-25-37-153(65-79)106(166)19-17-100(148-119(183)99(18-20-111(171)172)147-105(165)67-149-41-43-150(72-112(173)174)45-47-152(74-114(177)178)48-46-151(44-42-149)73-113(175)176)120(184)154-38-26-80(66-154)158(70-103(163)141-31-3-7-51-187-85-11-15-97-93(55-85)89(23-35-137-97)117(181)145-63-109(169)159-77-123(129,130)57-81(159)59-133)71-104(164)142-32-4-8-52-188-86-12-16-98-94(56-86)90(24-36-138-98)118(182)146-64-110(170)160-78-124(131,132)58-82(160)60-134/h9-16,21-24,33-36,53-56,79-82,99-100H,1-8,17-20,25-32,37-52,57-58,61-78H2,(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,165)(H,148,183)(H,171,172)(H,173,174)(H,175,176)(H,177,178)
InChIKeyWJZIZUBJDGAMCT-UHFFFAOYSA-N
XLogP2.15
TPSA717.56 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds64
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002634.73
LogP ≤ 52.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (CID 170236319) is 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)CN(CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C3CCN(C(=O)C(CCC(=O)N4CCC(N(CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)CC(=O)NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCC(F)(F)C7)c6c5)C4)NC(=O)C(CCC(=O)O)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12.
What is the InChIKey of 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is WJZIZUBJDGAMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H152F8N28O28/c125-121(126)27-39-155(75-121)107(167)61-143-115(179)87-21-33-135-95-13-9-83(53-91(87)95)185-49-5-1-29-139-101(161)68-157(69-102(162)140-30-2-6-50-186-84-10-14-96-92(54-84)88(22-34-136-96)116(180)144-62-108(168)156-40-28-122(127,128)76-156)79-25-37-153(65-79)106(166)19-17-100(148-119(183)99(18-20-111(171)172)147-105(165)67-149-41-43-150(72-112(173)174)45-47-152(74-114(177)178)48-46-151(44-42-149)73-113(175)176)120(184)154-38-26-80(66-154)158(70-103(163)141-31-3-7-51-187-85-11-15-97-93(55-85)89(23-35-137-97)117(181)145-63-109(169)159-77-123(129,130)57-81(159)59-133)71-104(164)142-32-4-8-52-188-86-12-16-98-94(56-86)90(24-36-138-98)118(182)146-64-110(170)160-78-124(131,132)58-82(160)60-134/h9-16,21-24,33-36,53-56,79-82,99-100H,1-8,17-20,25-32,37-52,57-58,61-78H2,(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,165)(H,148,183)(H,171,172)(H,173,174)(H,175,176)(H,177,178).
What are the key properties of 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 2634.73 g/mol, XLogP of 2.15, 64 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-[bis[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-5-[3-[bis[2-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 170236319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).