methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C36H62N6O8 — CID 142118754

About methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 142118754) has the molecular formula C36H62N6O8 and a molecular weight of 706.93 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 142118754
• Molecular Formula: C36H62N6O8
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.46
• IUPAC Name: methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC[C@](C=O)(NC(=O)[C@@H](C)NC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC
• InChI: InChI=1S/C36H62N6O8/c1-12-15-25(27(44)31(47)38-21(3)13-2)40-30(46)26-24-17-14-16-23(24)18-42(26)32(48)28(34(5,6)7)37-19-36(20-43,35(8,9)10)41-29(45)22(4)39-33(49)50-11/h20-26,28,37H,12-19H2,1-11H3,(H,38,47)(H,39,49)(H,40,46)(H,41,45)/t21-,22+,23-,24-,25-,26-,28+,36+/m0/s1
• InChIKey: UYYVLSFBMUQFRX-DCFKCDJASA-N
• XLogP: 2.23
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 142118754) is methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC[C@](C=O)(NC(=O)[C@@H](C)NC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC.

What is the InChIKey of methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is UYYVLSFBMUQFRX-DCFKCDJASA-N. The full InChI is InChI=1S/C36H62N6O8/c1-12-15-25(27(44)31(47)38-21(3)13-2)40-30(46)26-24-17-14-16-23(24)18-42(26)32(48)28(34(5,6)7)37-19-36(20-43,35(8,9)10)41-29(45)22(4)39-33(49)50-11/h20-26,28,37H,12-19H2,1-11H3,(H,38,47)(H,39,49)(H,40,46)(H,41,45)/t21-,22+,23-,24-,25-,26-,28+,36+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 706.93 g/mol, XLogP of 2.23, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-formyl-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142118754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).