(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide

C23H35N3O4 — CID 146623309

IUPAC(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC1=C(C)C(=O)C(CCCCC(NC(=O)[C@@H]2CCCN2)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C23H35N3O4/c1-13(2)25-23(30)19(26-22(29)18-11-8-12-24-18)10-7-6-9-17-16(5)20(27)14(3)15(4)21(17)28/h13,18-19,24H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-,19?/m0/s1
InChIKeyCQDXITSTQMRSDY-OYKVQYDMSA-N
MW417.55 g/mol
LogP2.11
Rot. Bonds9

About (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 146623309) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID146623309
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC1=C(C)C(=O)C(CCCCC(NC(=O)[C@@H]2CCCN2)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C23H35N3O4/c1-13(2)25-23(30)19(26-22(29)18-11-8-12-24-18)10-7-6-9-17-16(5)20(27)14(3)15(4)21(17)28/h13,18-19,24H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-,19?/m0/s1
InChIKeyCQDXITSTQMRSDY-OYKVQYDMSA-N
XLogP2.11
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
CID 67743849
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743850
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743848
9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate
CID 151945723
(2R)-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 139022811
5-(1-carboxyethylamino)-5-oxo-4-(pyrrolidine-2-carbonylamino)pentanoic acid
CID 18223514
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
N-[(2R)-1-amino-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 163300708
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145457434
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide (CID 146623309) is (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide is CC1=C(C)C(=O)C(CCCCC(NC(=O)[C@@H]2CCCN2)C(=O)NC(C)C)=C(C)C1=O.
What is the InChIKey of (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CQDXITSTQMRSDY-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-13(2)25-23(30)19(26-22(29)18-11-8-12-24-18)10-7-6-9-17-16(5)20(27)14(3)15(4)21(17)28/h13,18-19,24H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-,19?/m0/s1.
What are the key properties of (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146623309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).