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

C36H40FN5O5 — CID 163719731

IUPACtert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)C1
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)47-35(45)39-19-22-10-14-41(20-22)34(44)26-21-42-28-16-23-8-4-5-9-24(23)17-29(28)46-33-30(38-11-15-40-12-6-7-13-40)27(37)18-25(31(33)42)32(26)43/h4-5,8-9,16-18,21-22,38H,6-7,10-15,19-20H2,1-3H3,(H,39,45)
InChIKeyKQMNDPPBBPZYLS-UHFFFAOYSA-N
MW641.74 g/mol
LogP5.88
Rot. Bonds7

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

tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 163719731) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID163719731
Molecular FormulaC36H40FN5O5
Molecular Weight641.74 g/mol
Exact Mass641.30
IUPAC Nametert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)C1
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)47-35(45)39-19-22-10-14-41(20-22)34(44)26-21-42-28-16-23-8-4-5-9-24(23)17-29(28)46-33-30(38-11-15-40-12-6-7-13-40)27(37)18-25(31(33)42)32(26)43/h4-5,8-9,16-18,21-22,38H,6-7,10-15,19-20H2,1-3H3,(H,39,45)
InChIKeyKQMNDPPBBPZYLS-UHFFFAOYSA-N
XLogP5.88
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate (CID 163719731) is tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)C1.
What is the InChIKey of tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is KQMNDPPBBPZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-36(2,3)47-35(45)39-19-22-10-14-41(20-22)34(44)26-21-42-28-16-23-8-4-5-9-24(23)17-29(28)46-33-30(38-11-15-40-12-6-7-13-40)27(37)18-25(31(33)42)32(26)43/h4-5,8-9,16-18,21-22,38H,6-7,10-15,19-20H2,1-3H3,(H,39,45).
What are the key properties of tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 641.74 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carbonyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 163719731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).