tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate

C27H26N4O6 — CID 10391353

About tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate (PubChem CID 10391353) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate
• PubChem CID: 10391353
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#CCNC(=O)OC(C)(C)C)ncc3nc2-1
• InChI: InChI=1S/C27H26N4O6/c1-5-27(35)19-11-21-22-16(13-31(21)23(32)18(19)14-36-24(27)33)9-15-10-17(29-12-20(15)30-22)7-6-8-28-25(34)37-26(2,3)4/h9-12,35H,5,8,13-14H2,1-4H3,(H,28,34)/t27-/m0/s1
• InChIKey: DTAFTOAPFHDFKB-MHZLTWQESA-N
• XLogP: 2.35
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate (CID 10391353) is tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#CCNC(=O)OC(C)(C)C)ncc3nc2-1.

What is the InChIKey of tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate?

The InChIKey is DTAFTOAPFHDFKB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26N4O6/c1-5-27(35)19-11-21-22-16(13-31(21)23(32)18(19)14-36-24(27)33)9-15-10-17(29-12-20(15)30-22)7-6-8-28-25(34)37-26(2,3)4/h9-12,35H,5,8,13-14H2,1-4H3,(H,28,34)/t27-/m0/s1.

What are the key properties of tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate?

tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate has a molecular weight of 502.53 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 10391353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).