tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C50H68N6O9 — CID 137255333

About tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 137255333) has the molecular formula C50H68N6O9 and a molecular weight of 897.13 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 137255333
• Molecular Formula: C50H68N6O9
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.50
• IUPAC Name: tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: C/C(=N\CCCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)OC(C)(C)C)C2Cc3ccccc3C2)CC1C)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C50H68N6O9/c1-32-25-39(46(61)56(32)40(47(62)54-21-23-64-24-22-54)19-13-14-20-51-33(2)44-41(57)29-50(6,7)30-42(44)58)53-45(60)38(26-34-15-9-8-10-16-34)52-43(59)31-55(48(63)65-49(3,4)5)37-27-35-17-11-12-18-36(35)28-37/h8-12,15-18,32,37-40,57H,13-14,19-31H2,1-7H3,(H,52,59)(H,53,60)/b51-33+/t32?,38-,39-,40-/m1/s1
• InChIKey: APAJOGOXHIQDGH-PSXFZZMLSA-N
• XLogP: 5.28
• TPSA: 187.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.13
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 137255333) is tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is C/C(=N\CCCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)OC(C)(C)C)C2Cc3ccccc3C2)CC1C)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is APAJOGOXHIQDGH-PSXFZZMLSA-N. The full InChI is InChI=1S/C50H68N6O9/c1-32-25-39(46(61)56(32)40(47(62)54-21-23-64-24-22-54)19-13-14-20-51-33(2)44-41(57)29-50(6,7)30-42(44)58)53-45(60)38(26-34-15-9-8-10-16-34)52-43(59)31-55(48(63)65-49(3,4)5)37-27-35-17-11-12-18-36(35)28-37/h8-12,15-18,32,37-40,57H,13-14,19-31H2,1-7H3,(H,52,59)(H,53,60)/b51-33+/t32?,38-,39-,40-/m1/s1.

What are the key properties of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 897.13 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[[(2R)-1-[[(3R)-1-[(2R)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-morpholin-4-yl-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 137255333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).