2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C63H89F2N13O13S — CID 170128832

About 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170128832) has the molecular formula C63H89F2N13O13S and a molecular weight of 1306.55 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170128832
• Molecular Formula: C63H89F2N13O13S
• Molecular Weight: 1306.55 g/mol
• Exact Mass: 1305.64
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1ccc(CCCC(=O)NCCSCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCCCC(=O)N2CCN(CCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@@H]5C#N)c4c3)CC2)cc1
• InChI: InChI=1S/C63H89F2N13O13S/c1-46-11-13-47(14-12-46)8-7-9-54(79)68-20-35-92-44-53(71-55(80)40-73-22-24-74(41-58(83)84)26-28-76(43-60(87)88)29-27-75(25-23-73)42-59(85)86)62(90)69-18-4-2-3-10-56(81)77-32-30-72(31-33-77)21-5-6-34-91-49-15-16-52-51(36-49)50(17-19-67-52)61(89)70-39-57(82)78-45-63(64,65)37-48(78)38-66/h11-17,19,36,48,53H,2-10,18,20-35,37,39-45H2,1H3,(H,68,79)(H,69,90)(H,70,89)(H,71,80)(H,83,84)(H,85,86)(H,87,88)/t48-,53?/m1/s1
• InChIKey: MMDHUWYIYSEMII-BBTPWRSMSA-N
• XLogP: 1.85
• TPSA: 331.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.55
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170128832) is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCC(=O)NCCSCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCCCC(=O)N2CCN(CCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@@H]5C#N)c4c3)CC2)cc1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MMDHUWYIYSEMII-BBTPWRSMSA-N. The full InChI is InChI=1S/C63H89F2N13O13S/c1-46-11-13-47(14-12-46)8-7-9-54(79)68-20-35-92-44-53(71-55(80)40-73-22-24-74(41-58(83)84)26-28-76(43-60(87)88)29-27-75(25-23-73)42-59(85)86)62(90)69-18-4-2-3-10-56(81)77-32-30-72(31-33-77)21-5-6-34-91-49-15-16-52-51(36-49)50(17-19-67-52)61(89)70-39-57(82)78-45-63(64,65)37-48(78)38-66/h11-17,19,36,48,53H,2-10,18,20-35,37,39-45H2,1H3,(H,68,79)(H,69,90)(H,70,89)(H,71,80)(H,83,84)(H,85,86)(H,87,88)/t48-,53?/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1306.55 g/mol, XLogP of 1.85, 34 rotatable bonds, 7 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-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170128832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).