benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate

C34H36N3O9P — CID 130323992

About benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130323992) has the molecular formula C34H36N3O9P and a molecular weight of 661.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate
• PubChem CID: 130323992
• Molecular Formula: C34H36N3O9P
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.22
• IUPAC Name: benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate
• SMILES: CCc1c2c(nc3ccc(OP(=O)(COC)N[C@@H](C)C(=O)OCc4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C34H36N3O9P/c1-5-23-24-14-22(46-47(42,19-43-4)36-20(3)32(39)44-17-21-10-8-7-9-11-21)12-13-28(24)35-30-25(23)16-37-29(30)15-27-26(31(37)38)18-45-33(40)34(27,41)6-2/h7-15,20,41H,5-6,16-19H2,1-4H3,(H,36,42)/t20-,34-,47?/m0/s1
• InChIKey: LCSPXMNEXNLMBK-DLZNWHMYSA-N
• XLogP: 4.54
• TPSA: 155.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate (CID 130323992) is benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate is CCc1c2c(nc3ccc(OP(=O)(COC)N[C@@H](C)C(=O)OCc4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The InChIKey is LCSPXMNEXNLMBK-DLZNWHMYSA-N. The full InChI is InChI=1S/C34H36N3O9P/c1-5-23-24-14-22(46-47(42,19-43-4)36-20(3)32(39)44-17-21-10-8-7-9-11-21)12-13-28(24)35-30-25(23)16-37-29(30)15-27-26(31(37)38)18-45-33(40)34(27,41)6-2/h7-15,20,41H,5-6,16-19H2,1-4H3,(H,36,42)/t20-,34-,47?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 661.65 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).