2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C62H88F2N14O13 — CID 170131879

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170131879) has the molecular formula C62H88F2N14O13 and a molecular weight of 1275.47 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170131879
• Molecular Formula: C62H88F2N14O13
• Molecular Weight: 1275.47 g/mol
• Exact Mass: 1274.66
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: N#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCCCC/C=N/N[C@H](CCCCNC(=O)CCCc4ccc(O)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C62H88F2N14O13/c63-62(64)38-47(39-65)78(45-62)57(83)40-68-61(90)50-19-22-66-52-18-17-49(37-51(50)52)91-36-8-23-72-32-34-77(35-33-72)56(82)12-3-1-2-5-21-69-71-53(10-4-6-20-67-54(80)11-7-9-46-13-15-48(79)16-14-46)70-55(81)41-73-24-26-74(42-58(84)85)28-30-76(44-60(88)89)31-29-75(27-25-73)43-59(86)87/h13-19,21-22,37,47,53,71,79H,1-12,20,23-36,38,40-45H2,(H,67,80)(H,68,90)(H,70,81)(H,84,85)(H,86,87)(H,88,89)/b69-21+/t47-,53-/m1/s1
• InChIKey: ILPAOSKVJZVBRY-QHHQWTRFSA-N
• XLogP: 2.10
• TPSA: 346.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.47
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170131879) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]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-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCCCC/C=N/N[C@H](CCCCNC(=O)CCCc4ccc(O)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-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ILPAOSKVJZVBRY-QHHQWTRFSA-N. The full InChI is InChI=1S/C62H88F2N14O13/c63-62(64)38-47(39-65)78(45-62)57(83)40-68-61(90)50-19-22-66-52-18-17-49(37-51(50)52)91-36-8-23-72-32-34-77(35-33-72)56(82)12-3-1-2-5-21-69-71-53(10-4-6-20-67-54(80)11-7-9-46-13-15-48(79)16-14-46)70-55(81)41-73-24-26-74(42-58(84)85)28-30-76(44-60(88)89)31-29-75(27-25-73)43-59(86)87/h13-19,21-22,37,47,53,71,79H,1-12,20,23-36,38,40-45H2,(H,67,80)(H,68,90)(H,70,81)(H,84,85)(H,86,87)(H,88,89)/b69-21+/t47-,53-/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1275.47 g/mol, XLogP of 2.10, 34 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170131879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).