(2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid

C40H43N5O8 — CID 163480468

About (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 163480468) has the molecular formula C40H43N5O8 and a molecular weight of 721.81 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 163480468
• Molecular Formula: C40H43N5O8
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.31
• IUPAC Name: (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C40H43N5O8/c41-40(53)42-22-8-14-34(39(51)52)44-38(50)31(23-27-9-2-1-3-10-27)24-33(47)25-43-36(48)20-18-32(46)19-21-37(49)45-26-30-13-5-4-11-28(30)16-17-29-12-6-7-15-35(29)45/h1-7,9-13,15,31,34H,8,14,18-26H2,(H,43,48)(H,44,50)(H,51,52)(H3,41,42,53)/t31-,34+/m1/s1
• InChIKey: YNCBCVKOLBCPQL-FJQKOURKSA-N
• XLogP: 3.01
• TPSA: 205.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 163480468) is (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid is NC(=O)NCCC[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is YNCBCVKOLBCPQL-FJQKOURKSA-N. The full InChI is InChI=1S/C40H43N5O8/c41-40(53)42-22-8-14-34(39(51)52)44-38(50)31(23-27-9-2-1-3-10-27)24-33(47)25-43-36(48)20-18-32(46)19-21-37(49)45-26-30-13-5-4-11-28(30)16-17-29-12-6-7-15-35(29)45/h1-7,9-13,15,31,34H,8,14,18-26H2,(H,43,48)(H,44,50)(H,51,52)(H3,41,42,53)/t31-,34+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 721.81 g/mol, XLogP of 3.01, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 163480468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).