tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

C27H41N5O7Si — CID 123263810

About tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate

tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (PubChem CID 123263810) has the molecular formula C27H41N5O7Si and a molecular weight of 575.74 g/mol. Its IUPAC name is tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
• PubChem CID: 123263810
• Molecular Formula: C27H41N5O7Si
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.28
• IUPAC Name: tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C27H41N5O7Si/c1-27(2,3)39-26(35)30-20-9-8-12-38-25(34)31-21-15-18(28-24(33)36-4)10-11-19(21)22-16-32(23(20)29-22)17-37-13-14-40(5,6)7/h10-11,15-16,20H,8-9,12-14,17H2,1-7H3,(H,28,33)(H,30,35)(H,31,34)/t20-/m0/s1
• InChIKey: FYNXZDFHOVZFMV-FQEVSTJZSA-N
• XLogP: 5.95
• TPSA: 142.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate (CID 123263810) is tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

The InChIKey is FYNXZDFHOVZFMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H41N5O7Si/c1-27(2,3)39-26(35)30-20-9-8-12-38-25(34)31-21-15-18(28-24(33)36-4)10-11-19(21)22-16-32(23(20)29-22)17-37-13-14-40(5,6)7/h10-11,15-16,20H,8-9,12-14,17H2,1-7H3,(H,28,33)(H,30,35)(H,31,34)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate?

tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate has a molecular weight of 575.74 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate is sourced from PubChem (CID 123263810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).