tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C67H102N8O13 — CID 162208175

About tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 162208175) has the molecular formula C67H102N8O13 and a molecular weight of 1227.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 162208175
• Molecular Formula: C67H102N8O13
• Molecular Weight: 1227.60 g/mol
• Exact Mass: 1226.76
• IUPAC Name: tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• SMILES: C=Cc1ccc2c(c1)[C@H](N(C)C(=O)OC(C)(C)C)CC2.C=Cc1ccc2c(c1)[C@H](N(C)C(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N1)CC2.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C31H46N4O5.C19H33N3O6.C17H23NO2/c1-9-21-12-13-22-14-15-26(24(22)17-21)34(8)30(39)25-11-10-16-35(33-25)29(38)20(4)32-28(37)23(19(2)3)18-27(36)40-31(5,6)7;1-11(2)13(10-15(23)28-19(4,5)6)16(24)20-12(3)17(25)22-9-7-8-14(21-22)18(26)27;1-6-12-7-8-13-9-10-15(14(13)11-12)18(5)16(19)20-17(2,3)4/h9,12-13,17,19-20,23,25-26,33H,1,10-11,14-16,18H2,2-8H3,(H,32,37);11-14,21H,7-10H2,1-6H3,(H,20,24)(H,26,27);6-8,11,15H,1,9-10H2,2-5H3/t20-,23-,25-,26+;12-,13-,14-;15-/m001/s1
• InChIKey: ZSMDTOXEHWOBJP-OYHVORRVSA-N
• XLogP: 9.04
• TPSA: 262.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.60
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 162208175) is tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=Cc1ccc2c(c1)[C@H](N(C)C(=O)OC(C)(C)C)CC2.C=Cc1ccc2c(c1)[C@H](N(C)C(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N1)CC2.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.

What is the InChIKey of tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is ZSMDTOXEHWOBJP-OYHVORRVSA-N. The full InChI is InChI=1S/C31H46N4O5.C19H33N3O6.C17H23NO2/c1-9-21-12-13-22-14-15-26(24(22)17-21)34(8)30(39)25-11-10-16-35(33-25)29(38)20(4)32-28(37)23(19(2)3)18-27(36)40-31(5,6)7;1-11(2)13(10-15(23)28-19(4,5)6)16(24)20-12(3)17(25)22-9-7-8-14(21-22)18(26)27;1-6-12-7-8-13-9-10-15(14(13)11-12)18(5)16(19)20-17(2,3)4/h9,12-13,17,19-20,23,25-26,33H,1,10-11,14-16,18H2,2-8H3,(H,32,37);11-14,21H,7-10H2,1-6H3,(H,20,24)(H,26,27);6-8,11,15H,1,9-10H2,2-5H3/t20-,23-,25-,26+;12-,13-,14-;15-/m001/s1.

What are the key properties of tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 1227.60 g/mol, XLogP of 9.04, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate;tert-butyl (3S)-3-[[(2S)-1-[(3S)-3-[[(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylpentanoate;(3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 162208175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).