tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate

C28H44N4O6 — CID 70335686

About tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate

tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate (PubChem CID 70335686) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
• PubChem CID: 70335686
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
• SMILES: C=C[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12
• InChI: InChI=1S/C28H44N4O6/c1-5-18-16-17-32-22(18)24(34)30-20(23(33)25(35)29-19-14-15-19)12-10-8-6-7-9-11-13-21(26(32)36)31-27(37)38-28(2,3)4/h5,18-22H,1,6-17H2,2-4H3,(H,29,35)(H,30,34)(H,31,37)/t18-,20-,21-,22-/m0/s1
• InChIKey: YSBNZXVHHOUPMB-QESAQDPVSA-N
• XLogP: 2.75
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate (CID 70335686) is tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate is C=C[C@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12.

What is the InChIKey of tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate?

The InChIKey is YSBNZXVHHOUPMB-QESAQDPVSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-5-18-16-17-32-22(18)24(34)30-20(23(33)25(35)29-19-14-15-19)12-10-8-6-7-9-11-13-21(26(32)36)31-27(37)38-28(2,3)4/h5,18-22H,1,6-17H2,2-4H3,(H,29,35)(H,30,34)(H,31,37)/t18-,20-,21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate?

tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate is sourced from PubChem (CID 70335686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).