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

C67H95F2N13O14S — CID 170131304

About 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170131304) has the molecular formula C67H95F2N13O14S and a molecular weight of 1376.64 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170131304
• Molecular Formula: C67H95F2N13O14S
• Molecular Weight: 1376.64 g/mol
• Exact Mass: 1375.68
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C/N=C/[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(C)cc5)NC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12
• InChI: InChI=1S/C67H95F2N13O14S/c1-48-13-15-49(16-14-48)9-7-11-57(83)72-20-4-3-10-50(74-58(84)42-76-24-26-77(43-62(88)89)28-30-79(45-64(92)93)31-29-78(27-25-76)44-63(90)91)46-97-56-38-60(86)81(66(56)95)23-8-12-59(85)80-34-32-75(33-35-80)22-5-6-36-96-52-17-18-55-54(37-52)53(19-21-71-55)65(94)73-41-61(87)82-47-67(68,69)39-51(82)40-70-2/h13-19,21,37,40,50-51,56H,3-12,20,22-36,38-39,41-47H2,1-2H3,(H,72,83)(H,73,94)(H,74,84)(H,88,89)(H,90,91)(H,92,93)/b70-40+/t50?,51-,56?/m1/s1
• InChIKey: DKMYZWGPOZYDPH-TYKWNRICSA-N
• XLogP: 2.42
• TPSA: 327.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.64
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170131304) is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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(OCCCCN3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(C)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DKMYZWGPOZYDPH-TYKWNRICSA-N. The full InChI is InChI=1S/C67H95F2N13O14S/c1-48-13-15-49(16-14-48)9-7-11-57(83)72-20-4-3-10-50(74-58(84)42-76-24-26-77(43-62(88)89)28-30-79(45-64(92)93)31-29-78(27-25-76)44-63(90)91)46-97-56-38-60(86)81(66(56)95)23-8-12-59(85)80-34-32-75(33-35-80)22-5-6-36-96-52-17-18-55-54(37-52)53(19-21-71-55)65(94)73-41-61(87)82-47-67(68,69)39-51(82)40-70-2/h13-19,21,37,40,50-51,56H,3-12,20,22-36,38-39,41-47H2,1-2H3,(H,72,83)(H,73,94)(H,74,84)(H,88,89)(H,90,91)(H,92,93)/b70-40+/t50?,51-,56?/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)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-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1376.64 g/mol, XLogP of 2.42, 35 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170131304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).