1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C26H46N4O4 — CID 58263321

IUPAC1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H46N4O4/c1-9-12-18(20(31)23(33)28-15-10-2)29-22(32)19-13-11-17-30(19)24(34)21(26(6,7)8)27-16-14-25(3,4)5/h10,18-19,21,27H,2,9,11-17H2,1,3-8H3,(H,28,33)(H,29,32)
InChIKeyCOILFHURQIKDMH-UHFFFAOYSA-N
MW478.68 g/mol
LogP2.57
Rot. Bonds12

About 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58263321) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID58263321
Molecular FormulaC26H46N4O4
Molecular Weight478.68 g/mol
Exact Mass478.35
IUPAC Name1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H46N4O4/c1-9-12-18(20(31)23(33)28-15-10-2)29-22(32)19-13-11-17-30(19)24(34)21(26(6,7)8)27-16-14-25(3,4)5/h10,18-19,21,27H,2,9,11-17H2,1,3-8H3,(H,28,33)(H,29,32)
InChIKeyCOILFHURQIKDMH-UHFFFAOYSA-N
XLogP2.57
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 58263321) is 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NCCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is COILFHURQIKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-9-12-18(20(31)23(33)28-15-10-2)29-22(32)19-13-11-17-30(19)24(34)21(26(6,7)8)27-16-14-25(3,4)5/h10,18-19,21,27H,2,9,11-17H2,1,3-8H3,(H,28,33)(H,29,32).
What are the key properties of 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58263321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).