tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

C37H36FN5O5 — CID 58744777

About tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744777) has the molecular formula C37H36FN5O5 and a molecular weight of 649.72 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744777
• Molecular Formula: C37H36FN5O5
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.27
• IUPAC Name: tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• SMILES: CN(C)c1ccc(NC(=O)c2cn3c4c(c(N5CC[C@@H](NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)cc1
• InChI: InChI=1S/C37H36FN5O5/c1-37(2,3)48-36(46)40-23-16-17-42(19-23)31-28(38)18-26-30-34(31)47-33-25-9-7-6-8-21(25)10-15-29(33)43(30)20-27(32(26)44)35(45)39-22-11-13-24(14-12-22)41(4)5/h6-15,18,20,23H,16-17,19H2,1-5H3,(H,39,45)(H,40,46)/t23-/m1/s1
• InChIKey: UXNINWFJTPKYDB-HSZRJFAPSA-N
• XLogP: 6.81
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (CID 58744777) is tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is CN(C)c1ccc(NC(=O)c2cn3c4c(c(N5CC[C@@H](NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2c-3ccc3ccccc23)cc1.

What is the InChIKey of tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is UXNINWFJTPKYDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H36FN5O5/c1-37(2,3)48-36(46)40-23-16-17-42(19-23)31-28(38)18-26-30-34(31)47-33-25-9-7-6-8-21(25)10-15-29(33)43(30)20-27(32(26)44)35(45)39-22-11-13-24(14-12-22)41(4)5/h6-15,18,20,23H,16-17,19H2,1-5H3,(H,39,45)(H,40,46)/t23-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 649.72 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[19-[[4-(dimethylamino)phenyl]carbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).