tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H48N4O6 — CID 58705673

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58705673) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58705673
• Molecular Formula: C29H48N4O6
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.36
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C29H48N4O6/c1-11-13-14-18(21(34)24(36)30-15-12-2)31-23(35)20-19-17(29(19,9)10)16-33(20)25(37)22(27(3,4)5)32-26(38)39-28(6,7)8/h12,17-20,22H,2,11,13-16H2,1,3-10H3,(H,30,36)(H,31,35)(H,32,38)/t17-,18-,19-,20-,22+/m0/s1
• InChIKey: PFAQKIAMPTUKMT-SPNOPHAYSA-N
• XLogP: 2.96
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	2.96
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-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58705673) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PFAQKIAMPTUKMT-SPNOPHAYSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-11-13-14-18(21(34)24(36)30-15-12-2)31-23(35)20-19-17(29(19,9)10)16-33(20)25(37)22(27(3,4)5)32-26(38)39-28(6,7)8/h12,17-20,22H,2,11,13-16H2,1,3-10H3,(H,30,36)(H,31,35)(H,32,38)/t17-,18-,19-,20-,22+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.73 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).