tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

C45H64FN5O3 — CID 143285989

About tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 143285989) has the molecular formula C45H64FN5O3 and a molecular weight of 742.04 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 143285989
• Molecular Formula: C45H64FN5O3
• Molecular Weight: 742.04 g/mol
• Exact Mass: 741.50
• IUPAC Name: tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: C=C(C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)C)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCN(C)c1cc(C)ccc1/C(CC(C)CCC)=C/2
• InChI: InChI=1S/C45H64FN5O3/c1-12-14-30(4)23-33-25-40-38(37-19-17-34(46)26-41(37)51(40)22-21-48(10)39-24-31(5)16-18-36(33)39)27-35-15-13-20-50(35)32(6)43(29(2)3)47-42(52)28-49(11)44(53)54-45(7,8)9/h16-19,24-26,29-30,35,43H,6,12-15,20-23,27-28H2,1-5,7-11H3,(H,47,52)/b33-25+/t30?,35-,43?/m0/s1
• InChIKey: KLALJKGROZUARB-GRAQXZFJSA-N
• XLogP: 9.43
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.04
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 143285989) is tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is C=C(C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)C)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCN(C)c1cc(C)ccc1/C(CC(C)CCC)=C/2.

What is the InChIKey of tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is KLALJKGROZUARB-GRAQXZFJSA-N. The full InChI is InChI=1S/C45H64FN5O3/c1-12-14-30(4)23-33-25-40-38(37-19-17-34(46)26-41(37)51(40)22-21-48(10)39-24-31(5)16-18-36(33)39)27-35-15-13-20-50(35)32(6)43(29(2)3)47-42(52)28-49(11)44(53)54-45(7,8)9/h16-19,24-26,29-30,35,43H,6,12-15,20-23,27-28H2,1-5,7-11H3,(H,47,52)/b33-25+/t30?,35-,43?/m0/s1.

What are the key properties of tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 742.04 g/mol, XLogP of 9.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[(2S)-2-[[(2E)-16-fluoro-7,10-dimethyl-3-(2-methylpentyl)-10,13-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-20-yl]methyl]pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 143285989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).