2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C55H73FN16O13 — CID 172512810

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C55H73FN16O13/c56-46-11-7-38(31-62-46)53(82)64-45(55(84)61-17-16-60-48(74)34-67-20-22-68(35-50(76)77)24-26-70(37-52(80)81)27-25-69(23-21-67)36-51(78)79)6-1-2-18-71-33-39(65-66-71)8-12-47(73)59-14-4-28-85-41-9-10-44-43(29-41)42(13-15-58-44)54(83)63-32-49(75)72-19-3-5-40(72)30-57/h7,9-11,13,15,29,31,33,40,45H,1-6,8,12,14,16-28,32,34-37H2,(H,59,73)(H,60,74)(H,61,84)(H,63,83)(H,64,82)(H,76,77)(H,78,79)(H,80,81)/t40?,45-/m0/s1
InChIKeyNZEUFNAIBOACOM-IMZDHUDWSA-N
MW1185.29 g/mol
LogP-1.20
Rot. Bonds30

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 172512810) has the molecular formula C55H73FN16O13 and a molecular weight of 1185.29 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID172512810
Molecular FormulaC55H73FN16O13
Molecular Weight1185.29 g/mol
Exact Mass1184.55
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C55H73FN16O13/c56-46-11-7-38(31-62-46)53(82)64-45(55(84)61-17-16-60-48(74)34-67-20-22-68(35-50(76)77)24-26-70(37-52(80)81)27-25-69(23-21-67)36-51(78)79)6-1-2-18-71-33-39(65-66-71)8-12-47(73)59-14-4-28-85-41-9-10-44-43(29-41)42(13-15-58-44)54(83)63-32-49(75)72-19-3-5-40(72)30-57/h7,9-11,13,15,29,31,33,40,45H,1-6,8,12,14,16-28,32,34-37H2,(H,59,73)(H,60,74)(H,61,84)(H,63,83)(H,64,82)(H,76,77)(H,78,79)(H,80,81)/t40?,45-/m0/s1
InChIKeyNZEUFNAIBOACOM-IMZDHUDWSA-N
XLogP-1.20
TPSA380.18 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-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-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 172512810) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NZEUFNAIBOACOM-IMZDHUDWSA-N. The full InChI is InChI=1S/C55H73FN16O13/c56-46-11-7-38(31-62-46)53(82)64-45(55(84)61-17-16-60-48(74)34-67-20-22-68(35-50(76)77)24-26-70(37-52(80)81)27-25-69(23-21-67)36-51(78)79)6-1-2-18-71-33-39(65-66-71)8-12-47(73)59-14-4-28-85-41-9-10-44-43(29-41)42(13-15-58-44)54(83)63-32-49(75)72-19-3-5-40(72)30-57/h7,9-11,13,15,29,31,33,40,45H,1-6,8,12,14,16-28,32,34-37H2,(H,59,73)(H,60,74)(H,61,84)(H,63,83)(H,64,82)(H,76,77)(H,78,79)(H,80,81)/t40?,45-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1185.29 g/mol, XLogP of -1.20, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]hexanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 172512810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).