tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H46N4O8 — CID 59115566

About tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59115566) has the molecular formula C28H46N4O8 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59115566
• Molecular Formula: C28H46N4O8
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H46N4O8/c1-11-13-16(19(33)23(35)29-14-12-2)30-22(34)18-20-17(38-28(9,10)39-20)15-32(18)24(36)21(26(3,4)5)31-25(37)40-27(6,7)8/h12,16-18,20-21H,2,11,13-15H2,1,3-10H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,18-,20-,21+/m0/s1
• InChIKey: PCXQVDHZTUZBFJ-OAGDOXAWSA-N
• XLogP: 1.81
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59115566) is tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PCXQVDHZTUZBFJ-OAGDOXAWSA-N. The full InChI is InChI=1S/C28H46N4O8/c1-11-13-16(19(33)23(35)29-14-12-2)30-22(34)18-20-17(38-28(9,10)39-20)15-32(18)24(36)21(26(3,4)5)31-25(37)40-27(6,7)8/h12,16-18,20-21H,2,11,13-15H2,1,3-10H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,18-,20-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59115566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).