[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

C41H66N6O9 — CID 138697319

About [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (PubChem CID 138697319) has the molecular formula C41H66N6O9 and a molecular weight of 787.01 g/mol. Its IUPAC name is [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
• PubChem CID: 138697319
• Molecular Formula: C41H66N6O9
• Molecular Weight: 787.01 g/mol
• Exact Mass: 786.49
• IUPAC Name: [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C2CC(C2)N1C)C(C)C
• InChI: InChI=1S/C41H66N6O9/c1-10-24(4)35(46(7)40(52)34(23(2)3)44-39(51)36-27-19-30(20-27)45(36)6)32(55-8)21-33(49)47-16-12-15-31(47)37(56-9)25(5)38(50)42-29(22-48)18-26-13-11-14-28(17-26)43-41(53)54/h11,13-14,17,23-25,27,29-32,34-37,43,48H,10,12,15-16,18-22H2,1-9H3,(H,42,50)(H,44,51)(H,53,54)/t24-,25+,27?,29-,30?,31-,32+,34-,35-,36-,37+/m0/s1
• InChIKey: LIRBOCCWCBWYSV-JAAKFGIBSA-N
• XLogP: 2.95
• TPSA: 190.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?

The IUPAC name of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (CID 138697319) is [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.

What is the SMILES notation for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?

The canonical SMILES for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C2CC(C2)N1C)C(C)C.

What is the InChIKey of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?

The InChIKey is LIRBOCCWCBWYSV-JAAKFGIBSA-N. The full InChI is InChI=1S/C41H66N6O9/c1-10-24(4)35(46(7)40(52)34(23(2)3)44-39(51)36-27-19-30(20-27)45(36)6)32(55-8)21-33(49)47-16-12-15-31(47)37(56-9)25(5)38(50)42-29(22-48)18-26-13-11-14-28(17-26)43-41(53)54/h11,13-14,17,23-25,27,29-32,34-37,43,48H,10,12,15-16,18-22H2,1-9H3,(H,42,50)(H,44,51)(H,53,54)/t24-,25+,27?,29-,30?,31-,32+,34-,35-,36-,37+/m0/s1.

What are the key properties of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?

[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid has a molecular weight of 787.01 g/mol, XLogP of 2.95, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is sourced from PubChem (CID 138697319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).