2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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

C67H94F2N12O13 — CID 170126395

About 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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 170126395) has the molecular formula C67H94F2N12O13 and a molecular weight of 1313.56 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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: 170126395
• Molecular Formula: C67H94F2N12O13
• Molecular Weight: 1313.56 g/mol
• Exact Mass: 1312.70
• IUPAC Name: 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCCCNC(=O)[C@H](CCCC/N=C(\C)NC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C67H94F2N12O13/c1-4-54-41-67(68,69)45-81(54)63(87)42-73-65(90)56-23-28-71-58-22-21-55(40-57(56)58)94-39-11-13-53-24-29-80(30-25-53)62(86)16-6-5-8-27-72-66(91)59(14-7-9-26-70-51(3)74-60(84)15-10-12-52-19-17-50(2)18-20-52)75-61(85)43-76-31-32-77(44-64(88)89)34-36-79(47-93-49-83)38-37-78(35-33-76)46-92-48-82/h1,17-23,28,40,48-49,53-54,59H,5-16,24-27,29-39,41-47H2,2-3H3,(H,72,91)(H,73,90)(H,75,85)(H,88,89)(H,70,74,84)/t54-,59-/m0/s1
• InChIKey: BSRQICHYKQUQEF-QWIOTAGYSA-N
• XLogP: 4.00
• TPSA: 294.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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 170126395) is 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCCCCNC(=O)[C@H](CCCC/N=C(\C)NC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12.

What is the InChIKey of 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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 BSRQICHYKQUQEF-QWIOTAGYSA-N. The full InChI is InChI=1S/C67H94F2N12O13/c1-4-54-41-67(68,69)45-81(54)63(87)42-73-65(90)56-23-28-71-58-22-21-55(40-57(56)58)94-39-11-13-53-24-29-80(30-25-53)62(86)16-6-5-8-27-72-66(91)59(14-7-9-26-70-51(3)74-60(84)15-10-12-52-19-17-50(2)18-20-52)75-61(85)43-76-31-32-77(44-64(88)89)34-36-79(47-93-49-83)38-37-78(35-33-76)46-92-48-82/h1,17-23,28,40,48-49,53-54,59H,5-16,24-27,29-39,41-47H2,2-3H3,(H,72,91)(H,73,90)(H,75,85)(H,88,89)(H,70,74,84)/t54-,59-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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 1313.56 g/mol, XLogP of 4.00, 35 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-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 170126395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).