tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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

C40H42FN5O5 — CID 58744001

About tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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 58744001) has the molecular formula C40H42FN5O5 and a molecular weight of 691.80 g/mol. Its IUPAC name is tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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: 58744001
• Molecular Formula: C40H42FN5O5
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.32
• IUPAC Name: tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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: CN(C)CCN(Cc1ccccc1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C40H42FN5O5/c1-40(2,3)51-39(49)42-28-15-16-44(23-28)35-31(41)21-29-34-37(35)50-33-20-27-14-10-9-13-26(27)19-32(33)46(34)24-30(36(29)47)38(48)45(18-17-43(4)5)22-25-11-7-6-8-12-25/h6-14,19-21,24,28H,15-18,22-23H2,1-5H3,(H,42,49)
• InChIKey: LBZUOGZSFLBIAY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	6.70
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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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 58744001) is tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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 CN(C)CCN(Cc1ccccc1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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 LBZUOGZSFLBIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN5O5/c1-40(2,3)51-39(49)42-28-15-16-44(23-28)35-31(41)21-29-34-37(35)50-33-20-27-14-10-9-13-26(27)19-32(33)46(34)24-30(36(29)47)38(48)45(18-17-43(4)5)22-25-11-7-6-8-12-25/h6-14,19-21,24,28H,15-18,22-23H2,1-5H3,(H,42,49).

What are the key properties of tert-butyl N-[1-[19-[benzyl-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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 691.80 g/mol, XLogP of 6.70, 8 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-(dimethylamino)ethyl]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 58744001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).