2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide

C19H29N5O6 — CID 59552719

IUPAC2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
SMILESCCCC(NC(C)=O)C(NC(C)=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O6/c1-4-5-14(22-12(2)25)18(23-13(3)26)19(30)21-10-9-20-15(27)8-11-24-16(28)6-7-17(24)29/h6-7,14,18H,4-5,8-11H2,1-3H3,(H,20,27)(H,21,30)(H,22,25)(H,23,26)
InChIKeyGMIKKFVBVXBZNW-UHFFFAOYSA-N
MW423.47 g/mol
LogP-1.66
Rot. Bonds12

About 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide

2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide (PubChem CID 59552719) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide.

Molecular Properties

Compound Name2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
PubChem CID59552719
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
SMILESCCCC(NC(C)=O)C(NC(C)=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O6/c1-4-5-14(22-12(2)25)18(23-13(3)26)19(30)21-10-9-20-15(27)8-11-24-16(28)6-7-17(24)29/h6-7,14,18H,4-5,8-11H2,1-3H3,(H,20,27)(H,21,30)(H,22,25)(H,23,26)
InChIKeyGMIKKFVBVXBZNW-UHFFFAOYSA-N
XLogP-1.66
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sclerotiotide C
CID 46849845
Maleimide-(CH2)5-CONH-CH2CH2NH2
CID 85794122
N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 4568604
2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 18339258
2-(2,5-Dioxopyrrol-1-yl)hexanamide
CID 18474209
(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
CID 18639396
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
CID 18724283
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
3-(2,5-dioxopyrrol-1-yl)-N-[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 20710718
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxooctyl]propanamide
CID 20755665

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The IUPAC name of 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide (CID 59552719) is 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide.
What is the SMILES notation for 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The canonical SMILES for 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide is CCCC(NC(C)=O)C(NC(C)=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The InChIKey is GMIKKFVBVXBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-4-5-14(22-12(2)25)18(23-13(3)26)19(30)21-10-9-20-15(27)8-11-24-16(28)6-7-17(24)29/h6-7,14,18H,4-5,8-11H2,1-3H3,(H,20,27)(H,21,30)(H,22,25)(H,23,26).
What are the key properties of 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?
2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide has a molecular weight of 423.47 g/mol, XLogP of -1.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide is sourced from PubChem (CID 59552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).