(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate

C33H35IN6O9 — CID 142047497

About (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate

(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate (PubChem CID 142047497) has the molecular formula C33H35IN6O9 and a molecular weight of 786.58 g/mol. Its IUPAC name is (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 142047497
• Molecular Formula: C33H35IN6O9
• Molecular Weight: 786.58 g/mol
• Exact Mass: 786.15
• IUPAC Name: (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate
• SMILES: CC(C)CC(NC(=O)CCCC(=O)NI)C(=O)NCC(=O)NCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C33H35IN6O9/c1-17(2)10-23(37-25(41)8-5-9-26(42)39-34)31(45)36-13-27(43)35-14-28(44)49-30-20-12-24-29-19(11-18-6-3-4-7-22(18)38-29)15-40(24)32(46)21(20)16-48-33(30)47/h3-4,6-7,11-12,17,23,30H,5,8-10,13-16H2,1-2H3,(H,35,43)(H,36,45)(H,37,41)(H,39,42)
• InChIKey: KDXQUVLFQLOJQW-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 203.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.58
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate (CID 142047497) is (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate is CC(C)CC(NC(=O)CCCC(=O)NI)C(=O)NCC(=O)NCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate?

The InChIKey is KDXQUVLFQLOJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35IN6O9/c1-17(2)10-23(37-25(41)8-5-9-26(42)39-34)31(45)36-13-27(43)35-14-28(44)49-30-20-12-24-29-19(11-18-6-3-4-7-22(18)38-29)15-40(24)32(46)21(20)16-48-33(30)47/h3-4,6-7,11-12,17,23,30H,5,8-10,13-16H2,1-2H3,(H,35,43)(H,36,45)(H,37,41)(H,39,42).

What are the key properties of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate?

(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate has a molecular weight of 786.58 g/mol, XLogP of 1.47, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 142047497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).