oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H46N6O9 — CID 148613629

About oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 148613629) has the molecular formula C31H46N6O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 148613629
• Molecular Formula: C31H46N6O9
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.33
• IUPAC Name: oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCC1CCOC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C31H46N6O9/c1-5-9-22(26(39)30(43)33-15-24(38)37-25(27(32)40)21-10-7-6-8-11-21)35-29(42)23(14-18(2)3)36-28(41)19(4)34-31(44)46-17-20-12-13-45-16-20/h6-8,10-11,18-20,22-23,25H,5,9,12-17H2,1-4H3,(H2,32,40)(H,33,43)(H,34,44)(H,35,42)(H,36,41)(H,37,38)/t19-,20?,22?,23-,25-/m0/s1
• InChIKey: NEWAREKCDRWHKM-MJAQLDTKSA-N
• XLogP: -0.02
• TPSA: 224.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 148613629) is oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCC1CCOC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is NEWAREKCDRWHKM-MJAQLDTKSA-N. The full InChI is InChI=1S/C31H46N6O9/c1-5-9-22(26(39)30(43)33-15-24(38)37-25(27(32)40)21-10-7-6-8-11-21)35-29(42)23(14-18(2)3)36-28(41)19(4)34-31(44)46-17-20-12-13-45-16-20/h6-8,10-11,18-20,22-23,25H,5,9,12-17H2,1-4H3,(H2,32,40)(H,33,43)(H,34,44)(H,35,42)(H,36,41)(H,37,38)/t19-,20?,22?,23-,25-/m0/s1.

What are the key properties of oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 646.74 g/mol, XLogP of -0.02, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 148613629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).