2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C61H84F2IN13O14S — CID 170129977

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170129977) has the molecular formula C61H84F2IN13O14S and a molecular weight of 1420.39 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170129977
• Molecular Formula: C61H84F2IN13O14S
• Molecular Weight: 1420.39 g/mol
• Exact Mass: 1419.50
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]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(OCCCCN3CCN(C(=O)[C@H](O)CSCCNC(=O)[C@H](CCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C61H84F2IN13O14S/c62-61(63)34-45(35-65)77(42-61)54(81)36-69-58(88)47-14-16-66-49-13-12-46(33-48(47)49)91-31-2-1-18-71-27-29-76(30-28-71)60(90)51(78)41-92-32-17-68-59(89)50(6-4-15-67-52(79)7-3-5-43-8-10-44(64)11-9-43)70-53(80)37-72-19-21-73(38-55(82)83)23-25-75(40-57(86)87)26-24-74(22-20-72)39-56(84)85/h8-14,16,33,45,50-51,78H,1-7,15,17-32,34,36-42H2,(H,67,79)(H,68,89)(H,69,88)(H,70,80)(H,82,83)(H,84,85)(H,86,87)/t45-,50+,51-/m1/s1
• InChIKey: RTOWKRNYTGBLRM-QETFYXLKSA-N
• XLogP: 0.72
• TPSA: 351.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.39
LogP ≤ 5	0.72
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170129977) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]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(OCCCCN3CCN(C(=O)[C@H](O)CSCCNC(=O)[C@H](CCCNC(=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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RTOWKRNYTGBLRM-QETFYXLKSA-N. The full InChI is InChI=1S/C61H84F2IN13O14S/c62-61(63)34-45(35-65)77(42-61)54(81)36-69-58(88)47-14-16-66-49-13-12-46(33-48(47)49)91-31-2-1-18-71-27-29-76(30-28-71)60(90)51(78)41-92-32-17-68-59(89)50(6-4-15-67-52(79)7-3-5-43-8-10-44(64)11-9-43)70-53(80)37-72-19-21-73(38-55(82)83)23-25-75(40-57(86)87)26-24-74(22-20-72)39-56(84)85/h8-14,16,33,45,50-51,78H,1-7,15,17-32,34,36-42H2,(H,67,79)(H,68,89)(H,69,88)(H,70,80)(H,82,83)(H,84,85)(H,86,87)/t45-,50+,51-/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1420.39 g/mol, XLogP of 0.72, 33 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-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170129977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).