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

C36H52N6O12 — CID 156755165

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

tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (PubChem CID 156755165) has the molecular formula C36H52N6O12 and a molecular weight of 760.84 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
• PubChem CID: 156755165
• Molecular Formula: C36H52N6O12
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.36
• IUPAC Name: tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-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)CCCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H52N6O12/c1-35(2,3)53-29(49)13-7-19-37-33(51)31(39-23(43)11-9-21-41-25(45)15-16-26(41)46)32(34(52)38-20-8-14-30(50)54-36(4,5)6)40-24(44)12-10-22-42-27(47)17-18-28(42)48/h15-18,31-32H,7-14,19-22H2,1-6H3,(H,37,51)(H,38,52)(H,39,43)(H,40,44)/t31-,32+
• InChIKey: JXNZZXVUTMLACP-MEKGRNQZSA-N
• XLogP: -0.16
• TPSA: 243.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	-0.16
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-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?

The IUPAC name of tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (CID 156755165) is tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

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

The canonical SMILES for tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-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)CCCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C.

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

The InChIKey is JXNZZXVUTMLACP-MEKGRNQZSA-N. The full InChI is InChI=1S/C36H52N6O12/c1-35(2,3)53-29(49)13-7-19-37-33(51)31(39-23(43)11-9-21-41-25(45)15-16-26(41)46)32(34(52)38-20-8-14-30(50)54-36(4,5)6)40-24(44)12-10-22-42-27(47)17-18-28(42)48/h15-18,31-32H,7-14,19-22H2,1-6H3,(H,37,51)(H,38,52)(H,39,43)(H,40,44)/t31-,32+.

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

tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate has a molecular weight of 760.84 g/mol, XLogP of -0.16, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S,3R)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 156755165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).