2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H89F2IN14O15 — CID 170129387

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170129387) has the molecular formula C64H89F2IN14O15 and a molecular weight of 1459.40 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170129387
• Molecular Formula: C64H89F2IN14O15
• Molecular Weight: 1459.40 g/mol
• Exact Mass: 1458.56
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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(OCCCN3CCN(C(=O)[C@H](CC(=O)OC)NC(=O)[C@H](CCCC/N=C(\C)NC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C64H89F2IN14O15/c1-44(72-54(82)10-6-8-45-11-13-46(67)14-12-45)69-18-5-4-9-52(73-55(83)39-76-21-23-77(40-57(85)86)25-27-79(42-59(89)90)28-26-78(24-22-76)41-58(87)88)62(93)74-53(35-60(91)95-3)63(94)80-31-29-75(30-32-80)20-7-33-96-48-15-16-51-50(34-48)49(17-19-70-51)61(92)71-38-56(84)81-43-64(65,66)36-47(81)37-68-2/h11-17,19,34,37,47,52-53H,4-10,18,20-33,35-36,38-43H2,1-3H3,(H,71,92)(H,73,83)(H,74,93)(H,85,86)(H,87,88)(H,89,90)(H,69,72,82)/b68-37+/t47-,52+,53+/m1/s1
• InChIKey: DVFOYQHEYWKZLI-DTZJPDRISA-N
• XLogP: 1.15
• TPSA: 358.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.40
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170129387) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-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(OCCCN3CCN(C(=O)[C@H](CC(=O)OC)NC(=O)[C@H](CCCC/N=C(\C)NC(=O)CCCc4ccc(I)cc4)NC(=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-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DVFOYQHEYWKZLI-DTZJPDRISA-N. The full InChI is InChI=1S/C64H89F2IN14O15/c1-44(72-54(82)10-6-8-45-11-13-46(67)14-12-45)69-18-5-4-9-52(73-55(83)39-76-21-23-77(40-57(85)86)25-27-79(42-59(89)90)28-26-78(24-22-76)41-58(87)88)62(93)74-53(35-60(91)95-3)63(94)80-31-29-75(30-32-80)20-7-33-96-48-15-16-51-50(34-48)49(17-19-70-51)61(92)71-38-56(84)81-43-64(65,66)36-47(81)37-68-2/h11-17,19,34,37,47,52-53H,4-10,18,20-33,35-36,38-43H2,1-3H3,(H,71,92)(H,73,83)(H,74,93)(H,85,86)(H,87,88)(H,89,90)(H,69,72,82)/b68-37+/t47-,52+,53+/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1459.40 g/mol, XLogP of 1.15, 32 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S)-1-[4-[3-[4-[[2-[(2R)-4,4-difluoro-2-(methyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[1-[4-(4-iodophenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170129387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).