2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C21H32N6O8 — CID 146600598

IUPAC2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCNC(C)(C)OC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H32N6O8/c1-21(2,22-3)35-20(34)8-9-23-15(29)11-25-17(31)13-26-16(30)12-24-14(28)5-4-10-27-18(32)6-7-19(27)33/h6-7,22H,4-5,8-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30)
InChIKeyMJCZJHNEPUMZNW-UHFFFAOYSA-N
MW496.52 g/mol
LogP-2.95
Rot. Bonds15

About 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 146600598) has the molecular formula C21H32N6O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
PubChem CID146600598
Molecular FormulaC21H32N6O8
Molecular Weight496.52 g/mol
Exact Mass496.23
IUPAC Name2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCNC(C)(C)OC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H32N6O8/c1-21(2,22-3)35-20(34)8-9-23-15(29)11-25-17(31)13-26-16(30)12-24-14(28)5-4-10-27-18(32)6-7-19(27)33/h6-7,22H,4-5,8-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30)
InChIKeyMJCZJHNEPUMZNW-UHFFFAOYSA-N
XLogP-2.95
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 5-2.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 146600598) is 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is CNC(C)(C)OC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is MJCZJHNEPUMZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O8/c1-21(2,22-3)35-20(34)8-9-23-15(29)11-25-17(31)13-26-16(30)12-24-14(28)5-4-10-27-18(32)6-7-19(27)33/h6-7,22H,4-5,8-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,31)(H,26,30).
What are the key properties of 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 496.52 g/mol, XLogP of -2.95, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)propan-2-yl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 146600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).