2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C42H53FN10O10 — CID 165399865

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN(Cc3ccc(F)nc3)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C42H53FN10O10/c43-36-7-4-30(23-46-36)25-52(38(55)26-48-12-14-49(27-39(56)57)16-18-51(29-41(60)61)19-17-50(15-13-48)28-40(58)59)10-2-20-63-32-5-6-35-34(21-32)33(8-9-45-35)42(62)47-24-37(54)53-11-1-3-31(53)22-44/h4-9,21,23,31H,1-3,10-20,24-29H2,(H,47,62)(H,56,57)(H,58,59)(H,60,61)/t31-/m0/s1
InChIKeyKCFLADUPYWESJE-HKBQPEDESA-N
MW876.94 g/mol
LogP0.29
Rot. Bonds18

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 165399865) has the molecular formula C42H53FN10O10 and a molecular weight of 876.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID165399865
Molecular FormulaC42H53FN10O10
Molecular Weight876.94 g/mol
Exact Mass876.39
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN(Cc3ccc(F)nc3)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C42H53FN10O10/c43-36-7-4-30(23-46-36)25-52(38(55)26-48-12-14-49(27-39(56)57)16-18-51(29-41(60)61)19-17-50(15-13-48)28-40(58)59)10-2-20-63-32-5-6-35-34(21-32)33(8-9-45-35)42(62)47-24-37(54)53-11-1-3-31(53)22-44/h4-9,21,23,31H,1-3,10-20,24-29H2,(H,47,62)(H,56,57)(H,58,59)(H,60,61)/t31-/m0/s1
InChIKeyKCFLADUPYWESJE-HKBQPEDESA-N
XLogP0.29
TPSA253.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.94
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-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-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 165399865) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN(Cc3ccc(F)nc3)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is KCFLADUPYWESJE-HKBQPEDESA-N. The full InChI is InChI=1S/C42H53FN10O10/c43-36-7-4-30(23-46-36)25-52(38(55)26-48-12-14-49(27-39(56)57)16-18-51(29-41(60)61)19-17-50(15-13-48)28-40(58)59)10-2-20-63-32-5-6-35-34(21-32)33(8-9-45-35)42(62)47-24-37(54)53-11-1-3-31(53)22-44/h4-9,21,23,31H,1-3,10-20,24-29H2,(H,47,62)(H,56,57)(H,58,59)(H,60,61)/t31-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 876.94 g/mol, XLogP of 0.29, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 165399865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).