(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid

C34H38N6O8 — CID 10240375

About (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid (PubChem CID 10240375) has the molecular formula C34H38N6O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid
• PubChem CID: 10240375
• Molecular Formula: C34H38N6O8
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.28
• IUPAC Name: (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid
• SMILES: CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CC[C@@H](NC(=O)[C@H](C)N)C(=O)O
• InChI: InChI=1S/C34H38N6O8/c1-4-6-7-13-39-17-36-22-9-8-10-23-27(22)29(39)19-15-40-25(28(19)37-23)14-21-20(31(40)43)16-47-33(46)34(21,5-2)48-26(41)12-11-24(32(44)45)38-30(42)18(3)35/h8-10,14,17-18,24H,4-7,11-13,15-16,35H2,1-3H3,(H,38,42)(H,44,45)/t18-,24+,34-/m0/s1
• InChIKey: NCBOJENDCKSWLX-GWMNRMPVSA-N
• XLogP: 3.00
• TPSA: 195.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid (CID 10240375) is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid is CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CC[C@@H](NC(=O)[C@H](C)N)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid?

The InChIKey is NCBOJENDCKSWLX-GWMNRMPVSA-N. The full InChI is InChI=1S/C34H38N6O8/c1-4-6-7-13-39-17-36-22-9-8-10-23-27(22)29(39)19-15-40-25(28(19)37-23)14-21-20(31(40)43)16-47-33(46)34(21,5-2)48-26(41)12-11-24(32(44)45)38-30(42)18(3)35/h8-10,14,17-18,24H,4-7,11-13,15-16,35H2,1-3H3,(H,38,42)(H,44,45)/t18-,24+,34-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid?

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid has a molecular weight of 658.71 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 10240375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).