tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

C39H36FN5O5 — CID 58745033

About tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58745033) has the molecular formula C39H36FN5O5 and a molecular weight of 673.75 g/mol. Its IUPAC name is tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58745033
• Molecular Formula: C39H36FN5O5
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.27
• IUPAC Name: tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N(CCC#N)Cc4ccccc4)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C39H36FN5O5/c1-39(2,3)50-38(48)42-27-14-17-43(22-27)34-30(40)20-28-33-36(34)49-32-19-26-13-8-7-12-25(26)18-31(32)45(33)23-29(35(28)46)37(47)44(16-9-15-41)21-24-10-5-4-6-11-24/h4-8,10-13,18-20,23,27H,9,14,16-17,21-22H2,1-3H3,(H,42,48)
• InChIKey: OKFIFTRVKWSKIH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (CID 58745033) is tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)N(CCC#N)Cc4ccccc4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OKFIFTRVKWSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN5O5/c1-39(2,3)50-38(48)42-27-14-17-43(22-27)34-30(40)20-28-33-36(34)49-32-19-26-13-8-7-12-25(26)18-31(32)45(33)23-29(35(28)46)37(47)44(16-9-15-41)21-24-10-5-4-6-11-24/h4-8,10-13,18-20,23,27H,9,14,16-17,21-22H2,1-3H3,(H,42,48).

What are the key properties of tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 673.75 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[19-[benzyl(2-cyanoethyl)carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58745033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).