[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane

C47H64N4O8 — CID 123533655

About [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane

[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane (PubChem CID 123533655) has the molecular formula C47H64N4O8 and a molecular weight of 813.05 g/mol. Its IUPAC name is [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane.

Molecular Properties

• Compound Name: [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane
• PubChem CID: 123533655
• Molecular Formula: C47H64N4O8
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.47
• IUPAC Name: [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane
• SMILES: C=CCCC(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C1Cc2ccccc2C1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC
• InChI: InChI=1S/C44H56N4O8.C3H8/c1-7-8-14-31(41(52)35(49)19-20-37(51)45-38(42(53)47(5)6)28-15-10-9-11-16-28)24-36(50)40-34-23-33(34)25-48(40)43(54)39(46-44(55)56-27(4)26(2)3)32-21-29-17-12-13-18-30(29)22-32;1-3-2/h7,9-13,15-18,26-27,31-34,38-40H,1,8,14,19-25H2,2-6H3,(H,45,51)(H,46,55);3H2,1-2H3/t27-,31?,33+,34+,38+,39+,40+;/m1./s1
• InChIKey: NGEPDKMRDRKVPA-LBQRKAAOSA-N
• XLogP: 6.21
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane?

The IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane (CID 123533655) is [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane.

What is the SMILES notation for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane?

The canonical SMILES for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane is C=CCCC(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C1Cc2ccccc2C1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC.

What is the InChIKey of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane?

The InChIKey is NGEPDKMRDRKVPA-LBQRKAAOSA-N. The full InChI is InChI=1S/C44H56N4O8.C3H8/c1-7-8-14-31(41(52)35(49)19-20-37(51)45-38(42(53)47(5)6)28-15-10-9-11-16-28)24-36(50)40-34-23-33(34)25-48(40)43(54)39(46-44(55)56-27(4)26(2)3)32-21-29-17-12-13-18-30(29)22-32;1-3-2/h7,9-13,15-18,26-27,31-34,38-40H,1,8,14,19-25H2,2-6H3,(H,45,51)(H,46,55);3H2,1-2H3/t27-,31?,33+,34+,38+,39+,40+;/m1./s1.

What are the key properties of [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane?

[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane has a molecular weight of 813.05 g/mol, XLogP of 6.21, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(1S,2S,5R)-2-[3-but-3-enyl-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;propane is sourced from PubChem (CID 123533655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).