tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C37H64N6O10 — CID 58604942

About tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58604942) has the molecular formula C37H64N6O10 and a molecular weight of 752.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58604942
• Molecular Formula: C37H64N6O10
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.47
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(N)=O
• InChI: InChI=1S/C37H64N6O10/c1-11-15-24(29(45)32(48)39-19-27(44)40-25(30(38)46)21-51-35(2,3)4)41-31(47)26-18-23(52-36(5,6)7)20-43(26)33(49)28(22-16-13-12-14-17-22)42-34(50)53-37(8,9)10/h22-26,28H,11-21H2,1-10H3,(H2,38,46)(H,39,48)(H,40,44)(H,41,47)(H,42,50)/t23-,24?,25+,26+,28+/m1/s1
• InChIKey: GFYWJGDGHMGWHU-JGPGISOSSA-N
• XLogP: 2.00
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58604942) is tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is GFYWJGDGHMGWHU-JGPGISOSSA-N. The full InChI is InChI=1S/C37H64N6O10/c1-11-15-24(29(45)32(48)39-19-27(44)40-25(30(38)46)21-51-35(2,3)4)41-31(47)26-18-23(52-36(5,6)7)20-43(26)33(49)28(22-16-13-12-14-17-22)42-34(50)53-37(8,9)10/h22-26,28H,11-21H2,1-10H3,(H2,38,46)(H,39,48)(H,40,44)(H,41,47)(H,42,50)/t23-,24?,25+,26+,28+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 752.95 g/mol, XLogP of 2.00, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58604942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).