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

C43H52F2N10O10 — CID 166485766

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(C(=O)NCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc12
InChIInChI=1S/C43H52F2N10O10/c44-43(45)21-32(22-46)55(28-43)37(57)23-50-42(65)33-8-11-47-35-7-6-31(20-34(33)35)29-2-4-30(5-3-29)41(64)49-10-1-9-48-36(56)24-51-12-14-52(25-38(58)59)16-18-54(27-40(62)63)19-17-53(15-13-51)26-39(60)61/h2-8,11,20,32H,1,9-10,12-19,21,23-28H2,(H,48,56)(H,49,64)(H,50,65)(H,58,59)(H,60,61)(H,62,63)/t32-/m0/s1
InChIKeyYZNHWYMUMPAYAT-YTTGMZPUSA-N
MW906.94 g/mol
LogP0.10
Rot. Bonds17

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

2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 166485766) has the molecular formula C43H52F2N10O10 and a molecular weight of 906.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID166485766
Molecular FormulaC43H52F2N10O10
Molecular Weight906.94 g/mol
Exact Mass906.38
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(C(=O)NCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc12
InChIInChI=1S/C43H52F2N10O10/c44-43(45)21-32(22-46)55(28-43)37(57)23-50-42(65)33-8-11-47-35-7-6-31(20-34(33)35)29-2-4-30(5-3-29)41(64)49-10-1-9-48-36(56)24-51-12-14-52(25-38(58)59)16-18-54(27-40(62)63)19-17-53(15-13-51)26-39(60)61/h2-8,11,20,32H,1,9-10,12-19,21,23-28H2,(H,48,56)(H,49,64)(H,50,65)(H,58,59)(H,60,61)(H,62,63)/t32-/m0/s1
InChIKeyYZNHWYMUMPAYAT-YTTGMZPUSA-N
XLogP0.10
TPSA269.15 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.94
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-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-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 166485766) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-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-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(C(=O)NCCCNC(=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-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YZNHWYMUMPAYAT-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H52F2N10O10/c44-43(45)21-32(22-46)55(28-43)37(57)23-50-42(65)33-8-11-47-35-7-6-31(20-34(33)35)29-2-4-30(5-3-29)41(64)49-10-1-9-48-36(56)24-51-12-14-52(25-38(58)59)16-18-54(27-40(62)63)19-17-53(15-13-51)26-39(60)61/h2-8,11,20,32H,1,9-10,12-19,21,23-28H2,(H,48,56)(H,49,64)(H,50,65)(H,58,59)(H,60,61)(H,62,63)/t32-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 906.94 g/mol, XLogP of 0.10, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]benzoyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 166485766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).