2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H91F2IN12O14S — CID 170131392

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC/N=C/[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(I)cc5)NC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12
InChIInChI=1S/C66H91F2IN12O14S/c1-70-38-50-37-66(67,68)45-81(50)60(86)39-73-64(93)52-18-22-71-54-17-16-51(35-53(52)54)95-34-6-8-47-19-24-79(25-20-47)58(84)11-5-23-80-59(85)36-55(65(80)94)96-44-49(9-2-3-21-72-56(82)10-4-7-46-12-14-48(69)15-13-46)74-57(83)40-75-26-28-76(41-61(87)88)30-32-78(43-63(91)92)33-31-77(29-27-75)42-62(89)90/h12-18,22,35,38,47,49-50,55H,2-11,19-21,23-34,36-37,39-45H2,1H3,(H,72,82)(H,73,93)(H,74,83)(H,87,88)(H,89,90)(H,91,92)/b70-38+/t49?,50-,55?/m1/s1
InChIKeyYFFVUDUYCOTFMR-RPGQWJJMSA-N
MW1473.49 g/mol
LogP3.81
Rot. Bonds34

About 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170131392) has the molecular formula C66H91F2IN12O14S and a molecular weight of 1473.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170131392
Molecular FormulaC66H91F2IN12O14S
Molecular Weight1473.49 g/mol
Exact Mass1472.55
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC/N=C/[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(I)cc5)NC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12
InChIInChI=1S/C66H91F2IN12O14S/c1-70-38-50-37-66(67,68)45-81(50)60(86)39-73-64(93)52-18-22-71-54-17-16-51(35-53(52)54)95-34-6-8-47-19-24-79(25-20-47)58(84)11-5-23-80-59(85)36-55(65(80)94)96-44-49(9-2-3-21-72-56(82)10-4-7-46-12-14-48(69)15-13-46)74-57(83)40-75-26-28-76(41-61(87)88)30-32-78(43-63(91)92)33-31-77(29-27-75)42-62(89)90/h12-18,22,35,38,47,49-50,55H,2-11,19-21,23-34,36-37,39-45H2,1H3,(H,72,82)(H,73,93)(H,74,83)(H,87,88)(H,89,90)(H,91,92)/b70-38+/t49?,50-,55?/m1/s1
InChIKeyYFFVUDUYCOTFMR-RPGQWJJMSA-N
XLogP3.81
TPSA324.64 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.49
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]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-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170131392) is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]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-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C/N=C/[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(I)cc5)NC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YFFVUDUYCOTFMR-RPGQWJJMSA-N. The full InChI is InChI=1S/C66H91F2IN12O14S/c1-70-38-50-37-66(67,68)45-81(50)60(86)39-73-64(93)52-18-22-71-54-17-16-51(35-53(52)54)95-34-6-8-47-19-24-79(25-20-47)58(84)11-5-23-80-59(85)36-55(65(80)94)96-44-49(9-2-3-21-72-56(82)10-4-7-46-12-14-48(69)15-13-46)74-57(83)40-75-26-28-76(41-61(87)88)30-32-78(43-63(91)92)33-31-77(29-27-75)42-62(89)90/h12-18,22,35,38,47,49-50,55H,2-11,19-21,23-34,36-37,39-45H2,1H3,(H,72,82)(H,73,93)(H,74,83)(H,87,88)(H,89,90)(H,91,92)/b70-38+/t49?,50-,55?/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1473.49 g/mol, XLogP of 3.81, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170131392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).