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

C20H34N4O4 — CID 70316651

IUPAC(2S)-1-[(2S)-2-amino-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)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-6-9-13(15(25)18(27)22-11-7-2)23-17(26)14-10-8-12-24(14)19(28)16(21)20(3,4)5/h7,13-14,16H,2,6,8-12,21H2,1,3-5H3,(H,22,27)(H,23,26)/t13?,14-,16+/m0/s1
InChIKeyNNKVJURWKLRNJS-JGKCFBKVSA-N
MW394.52 g/mol
LogP0.51
Rot. Bonds9

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70316651) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70316651
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(2S)-1-[(2S)-2-amino-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)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-6-9-13(15(25)18(27)22-11-7-2)23-17(26)14-10-8-12-24(14)19(28)16(21)20(3,4)5/h7,13-14,16H,2,6,8-12,21H2,1,3-5H3,(H,22,27)(H,23,26)/t13?,14-,16+/m0/s1
InChIKeyNNKVJURWKLRNJS-JGKCFBKVSA-N
XLogP0.51
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.51
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 (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70316651) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-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)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NNKVJURWKLRNJS-JGKCFBKVSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-6-9-13(15(25)18(27)22-11-7-2)23-17(26)14-10-8-12-24(14)19(28)16(21)20(3,4)5/h7,13-14,16H,2,6,8-12,21H2,1,3-5H3,(H,22,27)(H,23,26)/t13?,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70316651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).