gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C40H53GaN10O10 — CID 154925760

IUPACgallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC4)CC3)cc12.[Ga+3]
InChIInChI=1S/C40H56N10O10.Ga/c41-24-30-3-1-9-50(30)35(51)25-43-40(59)32-6-7-42-34-5-4-31(23-33(32)34)60-22-2-8-44-18-20-49(21-19-44)36(52)26-45-10-12-46(27-37(53)54)14-16-48(29-39(57)58)17-15-47(13-11-45)28-38(55)56;/h4-7,23,30H,1-3,8-22,25-29H2,(H,43,59)(H,53,54)(H,55,56)(H,57,58);/q;+3/p-3/t30-;/m0./s1
InChIKeyLYNXWUSXCQHQAA-CZCBIWLKSA-K
MW903.65 g/mol
LogP-5.52
Rot. Bonds16

About gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 154925760) has the molecular formula C40H53GaN10O10 and a molecular weight of 903.65 g/mol. Its IUPAC name is gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namegallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID154925760
Molecular FormulaC40H53GaN10O10
Molecular Weight903.65 g/mol
Exact Mass902.32
IUPAC Namegallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC4)CC3)cc12.[Ga+3]
InChIInChI=1S/C40H56N10O10.Ga/c41-24-30-3-1-9-50(30)35(51)25-43-40(59)32-6-7-42-34-5-4-31(23-33(32)34)60-22-2-8-44-18-20-49(21-19-44)36(52)26-45-10-12-46(27-37(53)54)14-16-48(29-39(57)58)17-15-47(13-11-45)28-38(55)56;/h4-7,23,30H,1-3,8-22,25-29H2,(H,43,59)(H,53,54)(H,55,56)(H,57,58);/q;+3/p-3/t30-;/m0./s1
InChIKeyLYNXWUSXCQHQAA-CZCBIWLKSA-K
XLogP-5.52
TPSA252.22 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.65
LogP ≤ 5-5.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 154925760) is gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC4)CC3)cc12.[Ga+3].
What is the InChIKey of gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is LYNXWUSXCQHQAA-CZCBIWLKSA-K. The full InChI is InChI=1S/C40H56N10O10.Ga/c41-24-30-3-1-9-50(30)35(51)25-43-40(59)32-6-7-42-34-5-4-31(23-33(32)34)60-22-2-8-44-18-20-49(21-19-44)36(52)26-45-10-12-46(27-37(53)54)14-16-48(29-39(57)58)17-15-47(13-11-45)28-38(55)56;/h4-7,23,30H,1-3,8-22,25-29H2,(H,43,59)(H,53,54)(H,55,56)(H,57,58);/q;+3/p-3/t30-;/m0./s1.
What are the key properties of gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 903.65 g/mol, XLogP of -5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 154925760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).