[(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate

C29H32N4O6 — CID 118478582

About [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate

[(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate (PubChem CID 118478582) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate
• PubChem CID: 118478582
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate
• SMILES: C=C(C)C(=O)NCCNC(=O)Oc1ccc2nc3c(c(CC)c2c1)CN1CC2=C(C=C31)[C@@](O)(CC)C(=O)OC2
• InChI: InChI=1S/C29H32N4O6/c1-5-19-20-11-18(39-28(36)31-10-9-30-26(34)16(3)4)7-8-23(20)32-25-21(19)14-33-13-17-15-38-27(35)29(37,6-2)22(17)12-24(25)33/h7-8,11-12,37H,3,5-6,9-10,13-15H2,1-2,4H3,(H,30,34)(H,31,36)/t29-/m0/s1
• InChIKey: HEDVGYDXPBVPIO-LJAQVGFWSA-N
• XLogP: 2.74
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate (CID 118478582) is [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate is C=C(C)C(=O)NCCNC(=O)Oc1ccc2nc3c(c(CC)c2c1)CN1CC2=C(C=C31)[C@@](O)(CC)C(=O)OC2.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate?

The InChIKey is HEDVGYDXPBVPIO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-5-19-20-11-18(39-28(36)31-10-9-30-26(34)16(3)4)7-8-23(20)32-25-21(19)14-33-13-17-15-38-27(35)29(37,6-2)22(17)12-24(25)33/h7-8,11-12,37H,3,5-6,9-10,13-15H2,1-2,4H3,(H,30,34)(H,31,36)/t29-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate?

[(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate has a molecular weight of 532.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate is sourced from PubChem (CID 118478582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).