2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H94FN13O14S — CID 170126558

About 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126558) has the molecular formula C66H94FN13O14S and a molecular weight of 1344.62 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126558
• Molecular Formula: C66H94FN13O14S
• Molecular Weight: 1344.62 g/mol
• Exact Mass: 1343.67
• IUPAC Name: 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C/C(=N\CCCCC(NC(=O)CN1CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC1)C(=O)NCCSC[C@@H](O)C(=O)N1CCC(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(C)(F)C[C@@H]4C#N)c3c2)CC1)NC(=O)CCCc1ccc(C)cc1
• InChI: InChI=1S/C66H94FN13O14S/c1-48-12-14-50(15-13-48)8-6-11-59(84)73-49(2)69-21-5-4-10-57(74-60(85)40-75-26-27-76(41-62(87)88)29-31-78(45-93-47-82)33-32-77(30-28-75)44-92-46-81)64(90)71-23-35-95-42-58(83)65(91)79-24-19-51(20-25-79)9-7-34-94-53-16-17-56-55(36-53)54(18-22-70-56)63(89)72-39-61(86)80-43-66(3,67)37-52(80)38-68/h12-18,22,36,46-47,51-52,57-58,83H,4-11,19-21,23-35,37,39-45H2,1-3H3,(H,71,90)(H,72,89)(H,74,85)(H,87,88)(H,69,73,84)/t52-,57?,58-,66?/m1/s1
• InChIKey: SXIZGLIIMSDAEK-AKRIJCEGSA-N
• XLogP: 2.51
• TPSA: 338.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126558) is 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C/C(=N\CCCCC(NC(=O)CN1CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC1)C(=O)NCCSC[C@@H](O)C(=O)N1CCC(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(C)(F)C[C@@H]4C#N)c3c2)CC1)NC(=O)CCCc1ccc(C)cc1.

What is the InChIKey of 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SXIZGLIIMSDAEK-AKRIJCEGSA-N. The full InChI is InChI=1S/C66H94FN13O14S/c1-48-12-14-50(15-13-48)8-6-11-59(84)73-49(2)69-21-5-4-10-57(74-60(85)40-75-26-27-76(41-62(87)88)29-31-78(45-93-47-82)33-32-77(30-28-75)44-92-46-81)64(90)71-23-35-95-42-58(83)65(91)79-24-19-51(20-25-79)9-7-34-94-53-16-17-56-55(36-53)54(18-22-70-56)63(89)72-39-61(86)80-43-66(3,67)37-52(80)38-68/h12-18,22,36,46-47,51-52,57-58,83H,4-11,19-21,23-35,37,39-45H2,1-3H3,(H,71,90)(H,72,89)(H,74,85)(H,87,88)(H,69,73,84)/t52-,57?,58-,66?/m1/s1.

What are the key properties of 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1344.62 g/mol, XLogP of 2.51, 35 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[(2S)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170126558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).