[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium

C38H45N6O6+ — CID 167528828

About [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium

[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium (PubChem CID 167528828) has the molecular formula C38H45N6O6+ and a molecular weight of 681.81 g/mol. Its IUPAC name is [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium
• PubChem CID: 167528828
• Molecular Formula: C38H45N6O6+
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.34
• IUPAC Name: [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCC([N+](C)(C)Cc5ccc(NC(=O)[C@H](C)N)cc5)CC4)c(O)ccc3nc2-1
• InChI: InChI=1S/C38H44N6O6/c1-5-38(49)30-17-32-34-24(18-43(32)36(47)29(30)21-50-37(38)48)16-27-28(33(45)11-10-31(27)41-34)19-42-14-12-26(13-15-42)44(3,4)20-23-6-8-25(9-7-23)40-35(46)22(2)39/h6-11,16-17,22,26,49H,5,12-15,18-21,39H2,1-4H3,(H-,40,45,46,47)/p+1/t22-,38-/m0/s1
• InChIKey: OXSQLRXPWUJPQJ-PZLZPRKGSA-O
• XLogP: 3.31
• TPSA: 160.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium?

The IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium (CID 167528828) is [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium.

What is the SMILES notation for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium?

The canonical SMILES for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCC([N+](C)(C)Cc5ccc(NC(=O)[C@H](C)N)cc5)CC4)c(O)ccc3nc2-1.

What is the InChIKey of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium?

The InChIKey is OXSQLRXPWUJPQJ-PZLZPRKGSA-O. The full InChI is InChI=1S/C38H44N6O6/c1-5-38(49)30-17-32-34-24(18-43(32)36(47)29(30)21-50-37(38)48)16-27-28(33(45)11-10-31(27)41-34)19-42-14-12-26(13-15-42)44(3,4)20-23-6-8-25(9-7-23)40-35(46)22(2)39/h6-11,16-17,22,26,49H,5,12-15,18-21,39H2,1-4H3,(H-,40,45,46,47)/p+1/t22-,38-/m0/s1.

What are the key properties of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium?

[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium has a molecular weight of 681.81 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]methyl]piperidin-4-yl]-dimethylazanium is sourced from PubChem (CID 167528828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).