2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C67H93F2IN14O16 — CID 170690378

About 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 170690378) has the molecular formula C67H93F2IN14O16 and a molecular weight of 1515.46 g/mol. Its IUPAC name is 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• PubChem CID: 170690378
• Molecular Formula: C67H93F2IN14O16
• Molecular Weight: 1515.46 g/mol
• Exact Mass: 1514.59
• IUPAC Name: 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)[C@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCc4ccc(I)cc4)C(=O)O)CC3)cc12
• InChI: InChI=1S/C67H93F2IN14O16/c68-67(69)39-49(40-71)84(46-67)60(89)41-75-64(96)51-20-23-72-53-19-18-50(38-52(51)53)100-37-7-24-78-33-35-83(36-34-78)65(97)54(76-57(86)12-6-13-58(87)77-55(66(98)99)10-2-4-21-73-56(85)11-5-8-47-14-16-48(70)17-15-47)9-1-3-22-74-59(88)42-79-25-27-80(43-61(90)91)29-31-82(45-63(94)95)32-30-81(28-26-79)44-62(92)93/h14-20,23,38,49,54-55H,1-13,21-22,24-37,39,41-46H2,(H,73,85)(H,74,88)(H,75,96)(H,76,86)(H,77,87)(H,90,91)(H,92,93)(H,94,95)(H,98,99)/t49-,54-,55?/m0/s1
• InChIKey: YPLMARZESSWUHP-WORVVEIBSA-N
• XLogP: 1.54
• TPSA: 397.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.46
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	9
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-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The IUPAC name of 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 170690378) is 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The canonical SMILES for 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)[C@H](CCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCc4ccc(I)cc4)C(=O)O)CC3)cc12.

What is the InChIKey of 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The InChIKey is YPLMARZESSWUHP-WORVVEIBSA-N. The full InChI is InChI=1S/C67H93F2IN14O16/c68-67(69)39-49(40-71)84(46-67)60(89)41-75-64(96)51-20-23-72-53-19-18-50(38-52(51)53)100-37-7-24-78-33-35-83(36-34-78)65(97)54(76-57(86)12-6-13-58(87)77-55(66(98)99)10-2-4-21-73-56(85)11-5-8-47-14-16-48(70)17-15-47)9-1-3-22-74-59(88)42-79-25-27-80(43-61(90)91)29-31-82(45-63(94)95)32-30-81(28-26-79)44-62(92)93/h14-20,23,38,49,54-55H,1-13,21-22,24-37,39,41-46H2,(H,73,85)(H,74,88)(H,75,96)(H,76,86)(H,77,87)(H,90,91)(H,92,93)(H,94,95)(H,98,99)/t49-,54-,55?/m0/s1.

What are the key properties of 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 1515.46 g/mol, XLogP of 1.54, 38 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 170690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).