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

C62H85F2IN12O14S2 — CID 170130289

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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 170130289) has the molecular formula C62H85F2IN12O14S2 and a molecular weight of 1451.47 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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: 170130289
• Molecular Formula: C62H85F2IN12O14S2
• Molecular Weight: 1451.47 g/mol
• Exact Mass: 1450.48
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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(OCCCCC3CCN(C(=O)[C@H](O)CSCCNC(=O)[C@H](CSCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C62H85F2IN12O14S2/c63-62(64)33-46(34-66)77(42-62)55(81)35-70-59(88)48-13-16-67-50-12-11-47(32-49(48)50)91-29-2-1-4-44-14-19-76(20-15-44)61(90)52(78)41-93-31-18-69-60(89)51(40-92-30-17-68-53(79)6-3-5-43-7-9-45(65)10-8-43)71-54(80)36-72-21-23-73(37-56(82)83)25-27-75(39-58(86)87)28-26-74(24-22-72)38-57(84)85/h7-13,16,32,44,46,51-52,78H,1-6,14-15,17-31,33,35-42H2,(H,68,79)(H,69,89)(H,70,88)(H,71,80)(H,82,83)(H,84,85)(H,86,87)/t46-,51+,52-/m1/s1
• InChIKey: AFYBPRPSLNKYRK-RNODUWSLSA-N
• XLogP: 2.16
• TPSA: 348.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.47
LogP ≤ 5	2.16
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-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170130289) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-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(OCCCCC3CCN(C(=O)[C@H](O)CSCCNC(=O)[C@H](CSCCNC(=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-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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 AFYBPRPSLNKYRK-RNODUWSLSA-N. The full InChI is InChI=1S/C62H85F2IN12O14S2/c63-62(64)33-46(34-66)77(42-62)55(81)35-70-59(88)48-13-16-67-50-12-11-47(32-49(48)50)91-29-2-1-4-44-14-19-76(20-15-44)61(90)52(78)41-93-31-18-69-60(89)51(40-92-30-17-68-53(79)6-3-5-43-7-9-45(65)10-8-43)71-54(80)36-72-21-23-73(37-56(82)83)25-27-75(39-58(86)87)28-26-74(24-22-72)38-57(84)85/h7-13,16,32,44,46,51-52,78H,1-6,14-15,17-31,33,35-42H2,(H,68,79)(H,69,89)(H,70,88)(H,71,80)(H,82,83)(H,84,85)(H,86,87)/t46-,51+,52-/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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 1451.47 g/mol, XLogP of 2.16, 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-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-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 170130289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).