5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C58H77FN16O15 — CID 165399846

IUPAC5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C58H77FN16O15/c59-48-12-7-39(33-65-48)55(85)67-46(57(87)64-19-18-63-50(77)14-11-47(58(88)89)73-28-26-71(37-53(81)82)24-22-70(36-52(79)80)23-25-72(27-29-73)38-54(83)84)6-1-2-20-74-35-40(68-69-74)8-13-49(76)62-16-4-30-90-42-9-10-45-44(31-42)43(15-17-61-45)56(86)66-34-51(78)75-21-3-5-41(75)32-60/h7,9-10,12,15,17,31,33,35,41,46-47H,1-6,8,11,13-14,16,18-30,34,36-38H2,(H,62,76)(H,63,77)(H,64,87)(H,66,86)(H,67,85)(H,79,80)(H,81,82)(H,83,84)(H,88,89)/t41-,46-,47?/m0/s1
InChIKeyVYNMTICGRXHAEX-CUQXLZPASA-N
MW1257.35 g/mol
LogP-0.97
Rot. Bonds33

About 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 165399846) has the molecular formula C58H77FN16O15 and a molecular weight of 1257.35 g/mol. Its IUPAC name is 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID165399846
Molecular FormulaC58H77FN16O15
Molecular Weight1257.35 g/mol
Exact Mass1256.57
IUPAC Name5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C58H77FN16O15/c59-48-12-7-39(33-65-48)55(85)67-46(57(87)64-19-18-63-50(77)14-11-47(58(88)89)73-28-26-71(37-53(81)82)24-22-70(36-52(79)80)23-25-72(27-29-73)38-54(83)84)6-1-2-20-74-35-40(68-69-74)8-13-49(76)62-16-4-30-90-42-9-10-45-44(31-42)43(15-17-61-45)56(86)66-34-51(78)75-21-3-5-41(75)32-60/h7,9-10,12,15,17,31,33,35,41,46-47H,1-6,8,11,13-14,16,18-30,34,36-38H2,(H,62,76)(H,63,77)(H,64,87)(H,66,86)(H,67,85)(H,79,80)(H,81,82)(H,83,84)(H,88,89)/t41-,46-,47?/m0/s1
InChIKeyVYNMTICGRXHAEX-CUQXLZPASA-N
XLogP-0.97
TPSA417.48 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 165399846) is 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12.
What is the InChIKey of 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is VYNMTICGRXHAEX-CUQXLZPASA-N. The full InChI is InChI=1S/C58H77FN16O15/c59-48-12-7-39(33-65-48)55(85)67-46(57(87)64-19-18-63-50(77)14-11-47(58(88)89)73-28-26-71(37-53(81)82)24-22-70(36-52(79)80)23-25-72(27-29-73)38-54(83)84)6-1-2-20-74-35-40(68-69-74)8-13-49(76)62-16-4-30-90-42-9-10-45-44(31-42)43(15-17-61-45)56(86)66-34-51(78)75-21-3-5-41(75)32-60/h7,9-10,12,15,17,31,33,35,41,46-47H,1-6,8,11,13-14,16,18-30,34,36-38H2,(H,62,76)(H,63,77)(H,64,87)(H,66,86)(H,67,85)(H,79,80)(H,81,82)(H,83,84)(H,88,89)/t41-,46-,47?/m0/s1.
What are the key properties of 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1257.35 g/mol, XLogP of -0.97, 33 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-6-[4-[3-[3-[4-[[2-[(2S)-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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 165399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).