2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid

C31H52N6O11 — CID 58605712

About 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58605712) has the molecular formula C31H52N6O11 and a molecular weight of 684.79 g/mol. Its IUPAC name is 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 58605712
• Molecular Formula: C31H52N6O11
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.37
• IUPAC Name: 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)C(C)(C)C
• InChI: InChI=1S/C31H52N6O11/c1-9-10-19(24(41)28(44)33-12-21(38)35-25(26(32)42)31(6,7)8)34-27(43)20-11-18(47-15-22(39)40)13-37(20)29(45)23(17(4)5)36-30(46)48-14-16(2)3/h16-20,23,25H,9-15H2,1-8H3,(H2,32,42)(H,33,44)(H,34,43)(H,35,38)(H,36,46)(H,39,40)/t18-,19?,20+,23?,25?/m1/s1
• InChIKey: SDTIZTVTBAAFTA-SAWACCDTSA-N
• XLogP: -0.55
• TPSA: 252.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
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-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid (CID 58605712) is 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)C(C)(C)C.

What is the InChIKey of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is SDTIZTVTBAAFTA-SAWACCDTSA-N. The full InChI is InChI=1S/C31H52N6O11/c1-9-10-19(24(41)28(44)33-12-21(38)35-25(26(32)42)31(6,7)8)34-27(43)20-11-18(47-15-22(39)40)13-37(20)29(45)23(17(4)5)36-30(46)48-14-16(2)3/h16-20,23,25H,9-15H2,1-8H3,(H2,32,42)(H,33,44)(H,34,43)(H,35,38)(H,36,46)(H,39,40)/t18-,19?,20+,23?,25?/m1/s1.

What are the key properties of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 684.79 g/mol, XLogP of -0.55, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58605712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).