tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

C28H48N4O7 — CID 88971959

About tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (PubChem CID 88971959) has the molecular formula C28H48N4O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
• PubChem CID: 88971959
• Molecular Formula: C28H48N4O7
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.35
• IUPAC Name: tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
• SMILES: C=CCNC(=O)C(O)[C@@H]1CCCCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](CC)C[C@H]2C(=O)N1
• InChI: InChI=1S/C28H48N4O7/c1-6-14-29-25(35)23(33)20-13-11-9-8-10-12-15-38-18-21(31-27(37)39-28(3,4)5)26(36)32-17-19(7-2)16-22(32)24(34)30-20/h6,19-23,33H,1,7-18H2,2-5H3,(H,29,35)(H,30,34)(H,31,37)/t19-,20+,21+,22+,23?/m1/s1
• InChIKey: IGMXLKWXYOJUJT-RTRRTDFASA-N
• XLogP: 2.03
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate (CID 88971959) is tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is C=CCNC(=O)C(O)[C@@H]1CCCCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](CC)C[C@H]2C(=O)N1.

What is the InChIKey of tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?

The InChIKey is IGMXLKWXYOJUJT-RTRRTDFASA-N. The full InChI is InChI=1S/C28H48N4O7/c1-6-14-29-25(35)23(33)20-13-11-9-8-10-12-15-38-18-21(31-27(37)39-28(3,4)5)26(36)32-17-19(7-2)16-22(32)24(34)30-20/h6,19-23,33H,1,7-18H2,2-5H3,(H,29,35)(H,30,34)(H,31,37)/t19-,20+,21+,22+,23?/m1/s1.

What are the key properties of tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate?

tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate is sourced from PubChem (CID 88971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).