2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C119H145F8N27O25 — CID 170236141

IUPAC2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic 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)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12
InChIInChI=1S/C119H145F8N27O25/c120-116(121)25-37-149(73-116)104(161)59-138-111(171)85-19-31-130-93-13-9-81(51-89(85)93)176-47-5-1-27-134-98(155)66-151(67-99(156)135-28-2-6-48-177-82-10-14-94-90(52-82)86(20-32-131-94)112(172)139-60-105(162)150-38-26-117(122,123)74-150)77-23-35-147(63-77)103(160)18-17-97(142-102(159)65-143-39-41-144(70-108(165)166)43-45-146(72-110(169)170)46-44-145(42-40-143)71-109(167)168)115(175)148-36-24-78(64-148)152(68-100(157)136-29-3-7-49-178-83-11-15-95-91(53-83)87(21-33-132-95)113(173)140-61-106(163)153-75-118(124,125)55-79(153)57-128)69-101(158)137-30-4-8-50-179-84-12-16-96-92(54-84)88(22-34-133-96)114(174)141-62-107(164)154-76-119(126,127)56-80(154)58-129/h9-16,19-22,31-34,51-54,77-80,97H,1-8,17-18,23-30,35-50,55-56,59-76H2,(H,134,155)(H,135,156)(H,136,157)(H,137,158)(H,138,171)(H,139,172)(H,140,173)(H,141,174)(H,142,159)(H,165,166)(H,167,168)(H,169,170)
InChIKeyMVPCMBLGKHZPOP-UHFFFAOYSA-N
MW2505.62 g/mol
LogP2.80
Rot. Bonds59

About 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170236141) has the molecular formula C119H145F8N27O25 and a molecular weight of 2505.62 g/mol. Its IUPAC name is 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170236141
Molecular FormulaC119H145F8N27O25
Molecular Weight2505.62 g/mol
Exact Mass2504.08
IUPAC Name2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic 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)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12
InChIInChI=1S/C119H145F8N27O25/c120-116(121)25-37-149(73-116)104(161)59-138-111(171)85-19-31-130-93-13-9-81(51-89(85)93)176-47-5-1-27-134-98(155)66-151(67-99(156)135-28-2-6-48-177-82-10-14-94-90(52-82)86(20-32-131-94)112(172)139-60-105(162)150-38-26-117(122,123)74-150)77-23-35-147(63-77)103(160)18-17-97(142-102(159)65-143-39-41-144(70-108(165)166)43-45-146(72-110(169)170)46-44-145(42-40-143)71-109(167)168)115(175)148-36-24-78(64-148)152(68-100(157)136-29-3-7-49-178-83-11-15-95-91(53-83)87(21-33-132-95)113(173)140-61-106(163)153-75-118(124,125)55-79(153)57-128)69-101(158)137-30-4-8-50-179-84-12-16-96-92(54-84)88(22-34-133-96)114(174)141-62-107(164)154-76-119(126,127)56-80(154)58-129/h9-16,19-22,31-34,51-54,77-80,97H,1-8,17-18,23-30,35-50,55-56,59-76H2,(H,134,155)(H,135,156)(H,136,157)(H,137,158)(H,138,171)(H,139,172)(H,140,173)(H,141,174)(H,142,159)(H,165,166)(H,167,168)(H,169,170)
InChIKeyMVPCMBLGKHZPOP-UHFFFAOYSA-N
XLogP2.80
TPSA651.16 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds59
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002505.62
LogP ≤ 52.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170236141) is 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic 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)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3)cc12.
What is the InChIKey of 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MVPCMBLGKHZPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H145F8N27O25/c120-116(121)25-37-149(73-116)104(161)59-138-111(171)85-19-31-130-93-13-9-81(51-89(85)93)176-47-5-1-27-134-98(155)66-151(67-99(156)135-28-2-6-48-177-82-10-14-94-90(52-82)86(20-32-131-94)112(172)139-60-105(162)150-38-26-117(122,123)74-150)77-23-35-147(63-77)103(160)18-17-97(142-102(159)65-143-39-41-144(70-108(165)166)43-45-146(72-110(169)170)46-44-145(42-40-143)71-109(167)168)115(175)148-36-24-78(64-148)152(68-100(157)136-29-3-7-49-178-83-11-15-95-91(53-83)87(21-33-132-95)113(173)140-61-106(163)153-75-118(124,125)55-79(153)57-128)69-101(158)137-30-4-8-50-179-84-12-16-96-92(54-84)88(22-34-133-96)114(174)141-62-107(164)154-76-119(126,127)56-80(154)58-129/h9-16,19-22,31-34,51-54,77-80,97H,1-8,17-18,23-30,35-50,55-56,59-76H2,(H,134,155)(H,135,156)(H,136,157)(H,137,158)(H,138,171)(H,139,172)(H,140,173)(H,141,174)(H,142,159)(H,165,166)(H,167,168)(H,169,170).
What are the key properties of 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2505.62 g/mol, XLogP of 2.80, 59 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170236141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).