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

C64H92FN13O15S — CID 170126524

About 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126524) has the molecular formula C64H92FN13O15S and a molecular weight of 1334.58 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126524
• Molecular Formula: C64H92FN13O15S
• Molecular Weight: 1334.58 g/mol
• Exact Mass: 1333.65
• IUPAC Name: 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1ccc(CCCC(=O)NCCOCCC(NC(=O)CN2CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC2)C(=O)NCCSC[C@@H](O)C(=O)N2CCN(CCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(C)(F)C[C@@H]5C#N)c4c3)CC2)cc1
• InChI: InChI=1S/C64H92FN13O15S/c1-48-8-10-49(11-9-48)6-5-7-57(82)68-17-34-90-33-15-55(71-58(83)40-73-20-21-74(41-60(85)86)23-25-76(45-92-47-80)27-26-75(24-22-73)44-91-46-79)62(88)69-18-35-94-42-56(81)63(89)77-30-28-72(29-31-77)19-3-4-32-93-51-12-13-54-53(36-51)52(14-16-67-54)61(87)70-39-59(84)78-43-64(2,65)37-50(78)38-66/h8-14,16,36,46-47,50,55-56,81H,3-7,15,17-35,37,39-45H2,1-2H3,(H,68,82)(H,69,88)(H,70,87)(H,71,83)(H,85,86)/t50-,55?,56-,64?/m1/s1
• InChIKey: CXDKYEDYTPRPFH-PRBWIWDHSA-N
• XLogP: 0.24
• TPSA: 338.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.58
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126524) is 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCC(=O)NCCOCCC(NC(=O)CN2CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC2)C(=O)NCCSC[C@@H](O)C(=O)N2CCN(CCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(C)(F)C[C@@H]5C#N)c4c3)CC2)cc1.

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

The InChIKey is CXDKYEDYTPRPFH-PRBWIWDHSA-N. The full InChI is InChI=1S/C64H92FN13O15S/c1-48-8-10-49(11-9-48)6-5-7-57(82)68-17-34-90-33-15-55(71-58(83)40-73-20-21-74(41-60(85)86)23-25-76(45-92-47-80)27-26-75(24-22-73)44-91-46-79)62(88)69-18-35-94-42-56(81)63(89)77-30-28-72(29-31-77)19-3-4-32-93-51-12-13-54-53(36-51)52(14-16-67-54)61(87)70-39-59(84)78-43-64(2,65)37-50(78)38-66/h8-14,16,36,46-47,50,55-56,81H,3-7,15,17-35,37,39-45H2,1-2H3,(H,68,82)(H,69,88)(H,70,87)(H,71,83)(H,85,86)/t50-,55?,56-,64?/m1/s1.

What are the key properties of 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-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-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1334.58 g/mol, XLogP of 0.24, 37 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170126524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).