tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate

C35H40FN5O5 — CID 58744849

About tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58744849) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744849
• Molecular Formula: C35H40FN5O5
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.30
• IUPAC Name: tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cn3c2c1Oc1c-3ccc2ccccc12
• InChI: InChI=1S/C35H40FN5O5/c1-35(2,3)46-34(44)38-22-14-17-40(19-22)33(43)25-20-41-27-13-12-21-10-6-7-11-23(21)31(27)45-32-28(37-15-8-9-16-39(4)5)26(36)18-24(29(32)41)30(25)42/h6-7,10-13,18,20,22,37H,8-9,14-17,19H2,1-5H3,(H,38,44)/t22-/m1/s1
• InChIKey: BYZLLJUIXFWKHM-JOCHJYFZSA-N
• XLogP: 5.88
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate (CID 58744849) is tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cn3c2c1Oc1c-3ccc2ccccc12.

What is the InChIKey of tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is BYZLLJUIXFWKHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-35(2,3)46-34(44)38-22-14-17-40(19-22)33(43)25-20-41-27-13-12-21-10-6-7-11-23(21)31(27)45-32-28(37-15-8-9-16-39(4)5)26(36)18-24(29(32)41)30(25)42/h6-7,10-13,18,20,22,37H,8-9,14-17,19H2,1-5H3,(H,38,44)/t22-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 629.73 g/mol, XLogP of 5.88, 8 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-[14-[4-(dimethylamino)butylamino]-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-nonaene-19-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).