2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide

C59H60F8N10O11 — CID 166824765

About 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide

2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide (PubChem CID 166824765) has the molecular formula C59H60F8N10O11 and a molecular weight of 1237.17 g/mol. Its IUPAC name is 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 166824765
• Molecular Formula: C59H60F8N10O11
• Molecular Weight: 1237.17 g/mol
• Exact Mass: 1236.43
• IUPAC Name: 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide
• SMILES: COC(C)(C)C(=O)NC(Cc1ccc(NC2CCC(C(=O)N[C@@H](Cc3cnc(N)c(C4CCCC4C(=O)N[C@H](Cc4ccc(N)nc4)C(=O)COc4c(F)c(F)cc(F)c4F)c3)C(=O)COc3c(F)c(F)cc(F)c3F)C2)nc1)C(=O)COc1ccon1
• InChI: InChI=1S/C59H60F8N10O11/c1-59(2,84-3)58(83)76-42(43(78)25-85-48-13-14-88-77-48)17-29-8-12-47(71-23-29)73-32-10-9-31(19-32)56(81)74-41(45(80)27-87-54-51(66)38(62)21-39(63)52(54)67)18-30-15-35(55(69)72-24-30)33-5-4-6-34(33)57(82)75-40(16-28-7-11-46(68)70-22-28)44(79)26-86-53-49(64)36(60)20-37(61)50(53)65/h7-8,11-15,20-24,31-34,40-42H,4-6,9-10,16-19,25-27H2,1-3H3,(H2,68,70)(H2,69,72)(H,71,73)(H,74,81)(H,75,82)(H,76,83)/t31?,32?,33?,34?,40-,41+,42?/m1/s1
• InChIKey: ABHRRMXKOZYPTM-BPSWKJNLSA-N
• XLogP: 6.45
• TPSA: 304.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.17
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide (CID 166824765) is 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide is COC(C)(C)C(=O)NC(Cc1ccc(NC2CCC(C(=O)N[C@@H](Cc3cnc(N)c(C4CCCC4C(=O)N[C@H](Cc4ccc(N)nc4)C(=O)COc4c(F)c(F)cc(F)c4F)c3)C(=O)COc3c(F)c(F)cc(F)c3F)C2)nc1)C(=O)COc1ccon1.

What is the InChIKey of 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is ABHRRMXKOZYPTM-BPSWKJNLSA-N. The full InChI is InChI=1S/C59H60F8N10O11/c1-59(2,84-3)58(83)76-42(43(78)25-85-48-13-14-88-77-48)17-29-8-12-47(71-23-29)73-32-10-9-31(19-32)56(81)74-41(45(80)27-87-54-51(66)38(62)21-39(63)52(54)67)18-30-15-35(55(69)72-24-30)33-5-4-6-34(33)57(82)75-40(16-28-7-11-46(68)70-22-28)44(79)26-86-53-49(64)36(60)20-37(61)50(53)65/h7-8,11-15,20-24,31-34,40-42H,4-6,9-10,16-19,25-27H2,1-3H3,(H2,68,70)(H2,69,72)(H,71,73)(H,74,81)(H,75,82)(H,76,83)/t31?,32?,33?,34?,40-,41+,42?/m1/s1.

What are the key properties of 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide?

2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 1237.17 g/mol, XLogP of 6.45, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 166824765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).