[(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

C37H44N6O8 — CID 59650727

About [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

[(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (PubChem CID 59650727) has the molecular formula C37H44N6O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
• PubChem CID: 59650727
• Molecular Formula: C37H44N6O8
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.32
• IUPAC Name: [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
• SMILES: CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CN(C)C(=O)CN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H44N6O8/c1-8-10-11-15-42-21-38-25-13-12-14-26-30(25)32(42)22-17-43-27(31(22)39-26)16-24-23(33(43)46)20-49-34(47)37(24,9-2)50-29(45)19-40(6)28(44)18-41(7)35(48)51-36(3,4)5/h12-14,16,21H,8-11,15,17-20H2,1-7H3/t37-/m0/s1
• InChIKey: AHPKJPQXXGDRRP-QNGWXLTQSA-N
• XLogP: 4.63
• TPSA: 152.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The IUPAC name of [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (CID 59650727) is [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.

What is the SMILES notation for [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The canonical SMILES for [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CN(C)C(=O)CN(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The InChIKey is AHPKJPQXXGDRRP-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H44N6O8/c1-8-10-11-15-42-21-38-25-13-12-14-26-30(25)32(42)22-17-43-27(31(22)39-26)16-24-23(33(43)46)20-49-34(47)37(24,9-2)50-29(45)19-40(6)28(44)18-41(7)35(48)51-36(3,4)5/h12-14,16,21H,8-11,15,17-20H2,1-7H3/t37-/m0/s1.

What are the key properties of [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

[(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate has a molecular weight of 700.79 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 59650727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).