3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide

C29H40N8O10 — CID 58350590

IUPAC3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide
SMILESCC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)C(CCCCN)C(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C29H40N8O10/c1-17(38)35-20(15-33-23(41)10-13-37-26(44)7-8-27(37)45)29(47)34-16-21(39)18(4-2-3-11-30)19(28(31)46)14-32-22(40)9-12-36-24(42)5-6-25(36)43/h5-8,18-20H,2-4,9-16,30H2,1H3,(H2,31,46)(H,32,40)(H,33,41)(H,34,47)(H,35,38)
InChIKeyZJYAVZJZMDYPHV-UHFFFAOYSA-N
MW660.69 g/mol
LogP-4.11
Rot. Bonds21

About 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide

3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide (PubChem CID 58350590) has the molecular formula C29H40N8O10 and a molecular weight of 660.69 g/mol. Its IUPAC name is 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide.

Molecular Properties

Compound Name3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide
PubChem CID58350590
Molecular FormulaC29H40N8O10
Molecular Weight660.69 g/mol
Exact Mass660.29
IUPAC Name3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide
SMILESCC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)C(CCCCN)C(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C29H40N8O10/c1-17(38)35-20(15-33-23(41)10-13-37-26(44)7-8-27(37)45)29(47)34-16-21(39)18(4-2-3-11-30)19(28(31)46)14-32-22(40)9-12-36-24(42)5-6-25(36)43/h5-8,18-20H,2-4,9-16,30H2,1H3,(H2,31,46)(H,32,40)(H,33,41)(H,34,47)(H,35,38)
InChIKeyZJYAVZJZMDYPHV-UHFFFAOYSA-N
XLogP-4.11
TPSA277.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 5-4.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide?
The IUPAC name of 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide (CID 58350590) is 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide.
What is the SMILES notation for 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide?
The canonical SMILES for 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide is CC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)C(CCCCN)C(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide?
The InChIKey is ZJYAVZJZMDYPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O10/c1-17(38)35-20(15-33-23(41)10-13-37-26(44)7-8-27(37)45)29(47)34-16-21(39)18(4-2-3-11-30)19(28(31)46)14-32-22(40)9-12-36-24(42)5-6-25(36)43/h5-8,18-20H,2-4,9-16,30H2,1H3,(H2,31,46)(H,32,40)(H,33,41)(H,34,47)(H,35,38).
What are the key properties of 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide?
3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide has a molecular weight of 660.69 g/mol, XLogP of -4.11, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide is sourced from PubChem (CID 58350590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).