tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

C34H48N6O12 — CID 156755164

About tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (PubChem CID 156755164) has the molecular formula C34H48N6O12 and a molecular weight of 732.79 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
• PubChem CID: 156755164
• Molecular Formula: C34H48N6O12
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.33
• IUPAC Name: tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
• SMILES: CC(C)(C)OC(=O)CCCNC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H48N6O12/c1-33(2,3)51-27(47)9-7-17-35-31(49)29(37-21(41)15-19-39-23(43)11-12-24(39)44)30(32(50)36-18-8-10-28(48)52-34(4,5)6)38-22(42)16-20-40-25(45)13-14-26(40)46/h11-14,29-30H,7-10,15-20H2,1-6H3,(H,35,49)(H,36,50)(H,37,41)(H,38,42)/t29-,30+
• InChIKey: MJOXFUPVXRHXCE-RNPORBBMSA-N
• XLogP: -0.94
• TPSA: 243.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?

The IUPAC name of tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (CID 156755164) is tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

What is the SMILES notation for tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?

The canonical SMILES for tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?

The InChIKey is MJOXFUPVXRHXCE-RNPORBBMSA-N. The full InChI is InChI=1S/C34H48N6O12/c1-33(2,3)51-27(47)9-7-17-35-31(49)29(37-21(41)15-19-39-23(43)11-12-24(39)44)30(32(50)36-18-8-10-28(48)52-34(4,5)6)38-22(42)16-20-40-25(45)13-14-26(40)46/h11-14,29-30H,7-10,15-20H2,1-6H3,(H,35,49)(H,36,50)(H,37,41)(H,38,42)/t29-,30+.

What are the key properties of tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?

tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate has a molecular weight of 732.79 g/mol, XLogP of -0.94, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2R,3S)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 156755164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).