2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C40H55F2N11O9 — CID 176509485

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(NCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C40H55F2N11O9/c41-40(42)21-30(22-43)53(28-40)34(54)23-46-39(62)31-4-6-45-33-3-2-29(20-32(31)33)44-5-1-7-47-16-18-52(19-17-47)35(55)24-48-8-10-49(25-36(56)57)12-14-51(27-38(60)61)15-13-50(11-9-48)26-37(58)59/h2-4,6,20,30,44H,1,5,7-19,21,23-28H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t30-/m0/s1
InChIKeyHRQPPYJPINXEBQ-PMERELPUSA-N
MW871.94 g/mol
LogP-0.85
Rot. Bonds16

About 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176509485) has the molecular formula C40H55F2N11O9 and a molecular weight of 871.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176509485
Molecular FormulaC40H55F2N11O9
Molecular Weight871.94 g/mol
Exact Mass871.42
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(NCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C40H55F2N11O9/c41-40(42)21-30(22-43)53(28-40)34(54)23-46-39(62)31-4-6-45-33-3-2-29(20-32(31)33)44-5-1-7-47-16-18-52(19-17-47)35(55)24-48-8-10-49(25-36(56)57)12-14-51(27-38(60)61)15-13-50(11-9-48)26-37(58)59/h2-4,6,20,30,44H,1,5,7-19,21,23-28H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t30-/m0/s1
InChIKeyHRQPPYJPINXEBQ-PMERELPUSA-N
XLogP-0.85
TPSA246.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.94
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
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-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-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-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176509485) is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-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-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-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(NCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HRQPPYJPINXEBQ-PMERELPUSA-N. The full InChI is InChI=1S/C40H55F2N11O9/c41-40(42)21-30(22-43)53(28-40)34(54)23-46-39(62)31-4-6-45-33-3-2-29(20-32(31)33)44-5-1-7-47-16-18-52(19-17-47)35(55)24-48-8-10-49(25-36(56)57)12-14-51(27-38(60)61)15-13-50(11-9-48)26-37(58)59/h2-4,6,20,30,44H,1,5,7-19,21,23-28H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t30-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 871.94 g/mol, XLogP of -0.85, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176509485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).