2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H62N6O10 — CID 58605936

About 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58605936) has the molecular formula C42H62N6O10 and a molecular weight of 810.99 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58605936
• Molecular Formula: C42H62N6O10
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.45
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CNC(=O)c1ccco1)c1ccccc1
• InChI: InChI=1S/C42H62N6O10/c1-10-11-18-29(34(50)38(53)44-23-33(49)45-30(27-16-13-12-14-17-27)22-43-37(52)32-19-15-20-56-32)46-36(51)31-21-28(58-42(7,8)9)24-48(31)39(54)35(41(4,5)6)47-40(55)57-25-26(2)3/h12-17,19-20,26,28-31,35H,10-11,18,21-25H2,1-9H3,(H,43,52)(H,44,53)(H,45,49)(H,46,51)(H,47,55)/t28-,29?,30+,31+,35-/m1/s1
• InChIKey: HYIHJABCTOPRJB-LMMYRHHLSA-N
• XLogP: 3.81
• TPSA: 214.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	3.81
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 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58605936) is 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CNC(=O)c1ccco1)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HYIHJABCTOPRJB-LMMYRHHLSA-N. The full InChI is InChI=1S/C42H62N6O10/c1-10-11-18-29(34(50)38(53)44-23-33(49)45-30(27-16-13-12-14-17-27)22-43-37(52)32-19-15-20-56-32)46-36(51)31-21-28(58-42(7,8)9)24-48(31)39(54)35(41(4,5)6)47-40(55)57-25-26(2)3/h12-17,19-20,26,28-31,35H,10-11,18,21-25H2,1-9H3,(H,43,52)(H,44,53)(H,45,49)(H,46,51)(H,47,55)/t28-,29?,30+,31+,35-/m1/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 810.99 g/mol, XLogP of 3.81, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1R)-2-(furan-2-carbonylamino)-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).