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

C60H81F2IN12O13S — CID 170129664

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170129664) has the molecular formula C60H81F2IN12O13S and a molecular weight of 1375.35 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170129664
• Molecular Formula: C60H81F2IN12O13S
• Molecular Weight: 1375.35 g/mol
• Exact Mass: 1374.48
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C[C@H](NC(=O)[C@H](CSCCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC(CCCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@@H]4C#N)c3c2)CC1
• InChI: InChI=1S/C60H81F2IN12O13S/c1-41(59(87)74-19-15-43(16-20-74)5-2-3-29-88-46-12-13-49-48(31-46)47(14-17-65-49)57(85)67-34-53(78)75-40-60(61,62)32-45(75)33-64)68-58(86)50(39-89-30-18-66-51(76)7-4-6-42-8-10-44(63)11-9-42)69-52(77)35-70-21-23-71(36-54(79)80)25-27-73(38-56(83)84)28-26-72(24-22-70)37-55(81)82/h8-14,17,31,41,43,45,50H,2-7,15-16,18-30,32,34-40H2,1H3,(H,66,76)(H,67,85)(H,68,86)(H,69,77)(H,79,80)(H,81,82)(H,83,84)/t41-,45+,50-/m0/s1
• InChIKey: TUPKCKYTTVNJOU-LLNVBDSCSA-N
• XLogP: 2.45
• TPSA: 327.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.35
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170129664) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C[C@H](NC(=O)[C@H](CSCCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC(CCCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@@H]4C#N)c3c2)CC1.

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

The InChIKey is TUPKCKYTTVNJOU-LLNVBDSCSA-N. The full InChI is InChI=1S/C60H81F2IN12O13S/c1-41(59(87)74-19-15-43(16-20-74)5-2-3-29-88-46-12-13-49-48(31-46)47(14-17-65-49)57(85)67-34-53(78)75-40-60(61,62)32-45(75)33-64)68-58(86)50(39-89-30-18-66-51(76)7-4-6-42-8-10-44(63)11-9-42)69-52(77)35-70-21-23-71(36-54(79)80)25-27-73(38-56(83)84)28-26-72(24-22-70)37-55(81)82/h8-14,17,31,41,43,45,50H,2-7,15-16,18-30,32,34-40H2,1H3,(H,66,76)(H,67,85)(H,68,86)(H,69,77)(H,79,80)(H,81,82)(H,83,84)/t41-,45+,50-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)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-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1375.35 g/mol, XLogP of 2.45, 30 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170129664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).