2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H54F2N10O10 — CID 170311189

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3C[C@@H]4C[C@H]3CN4C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C41H54F2N10O10/c42-41(43)18-30(19-44)53(27-41)35(54)20-46-40(62)32-4-5-45-34-3-2-31(17-33(32)34)63-15-1-6-51-21-29-16-28(51)22-52(29)36(55)23-47-7-9-48(24-37(56)57)11-13-50(26-39(60)61)14-12-49(10-8-47)25-38(58)59/h2-5,17,28-30H,1,6-16,18,20-27H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-/m0/s1
InChIKeyXEDQKCHOQQGMEI-DTXPUJKBSA-N
MW884.94 g/mol
LogP-0.75
Rot. Bonds16

About 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170311189) has the molecular formula C41H54F2N10O10 and a molecular weight of 884.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170311189
Molecular FormulaC41H54F2N10O10
Molecular Weight884.94 g/mol
Exact Mass884.40
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3C[C@@H]4C[C@H]3CN4C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C41H54F2N10O10/c42-41(43)18-30(19-44)53(27-41)35(54)20-46-40(62)32-4-5-45-34-3-2-31(17-33(32)34)63-15-1-6-51-21-29-16-28(51)22-52(29)36(55)23-47-7-9-48(24-37(56)57)11-13-50(26-39(60)61)14-12-49(10-8-47)25-38(58)59/h2-5,17,28-30H,1,6-16,18,20-27H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-/m0/s1
InChIKeyXEDQKCHOQQGMEI-DTXPUJKBSA-N
XLogP-0.75
TPSA243.73 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.94
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170311189) is 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3C[C@@H]4C[C@H]3CN4C(=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-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XEDQKCHOQQGMEI-DTXPUJKBSA-N. The full InChI is InChI=1S/C41H54F2N10O10/c42-41(43)18-30(19-44)53(27-41)35(54)20-46-40(62)32-4-5-45-34-3-2-31(17-33(32)34)63-15-1-6-51-21-29-16-28(51)22-52(29)36(55)23-47-7-9-48(24-37(56)57)11-13-50(26-39(60)61)14-12-49(10-8-47)25-38(58)59/h2-5,17,28-30H,1,6-16,18,20-27H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 884.94 g/mol, XLogP of -0.75, 16 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-[(1S,4S)-5-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170311189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).