(2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen

C31H52N6O2 — CID 170634349

About (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen

(2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen (PubChem CID 170634349) has the molecular formula C31H52N6O2 and a molecular weight of 540.80 g/mol. Its IUPAC name is (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen.

Molecular Properties

• Compound Name: (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen
• PubChem CID: 170634349
• Molecular Formula: C31H52N6O2
• Molecular Weight: 540.80 g/mol
• Exact Mass: 540.42
• IUPAC Name: (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen
• SMILES: C.CC.Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)/C(N)=C1\C=CC(C2=CC(C)CC=C2)=CC1.N.[H][H].[H][H]
• InChI: InChI=1S/C28H35N5O2.C2H6.CH4.H3N.2H2/c1-18-6-4-8-23(14-18)21-9-11-22(12-10-21)27(29)28(35)32-25-15-24(16-30-20(25)3)31-26(34)17-33-13-5-7-19(33)2;1-2;;;;/h4,8-11,14-16,18-19H,5-7,12-13,17,29H2,1-3H3,(H,31,34)(H,32,35);1-2H3;1H4;1H3;2*1H/b27-22-;;;;;/t18?,19-;;;;;/m0...../s1
• InChIKey: RTAMGHKWZBAGFF-ROEQJYSZSA-N
• XLogP: 6.69
• TPSA: 135.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.80
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen?

The IUPAC name of (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen (CID 170634349) is (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen.

What is the SMILES notation for (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen?

The canonical SMILES for (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen is C.CC.Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)/C(N)=C1\C=CC(C2=CC(C)CC=C2)=CC1.N.[H][H].[H][H].

What is the InChIKey of (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen?

The InChIKey is RTAMGHKWZBAGFF-ROEQJYSZSA-N. The full InChI is InChI=1S/C28H35N5O2.C2H6.CH4.H3N.2H2/c1-18-6-4-8-23(14-18)21-9-11-22(12-10-21)27(29)28(35)32-25-15-24(16-30-20(25)3)31-26(34)17-33-13-5-7-19(33)2;1-2;;;;/h4,8-11,14-16,18-19H,5-7,12-13,17,29H2,1-3H3,(H,31,34)(H,32,35);1-2H3;1H4;1H3;2*1H/b27-22-;;;;;/t18?,19-;;;;;/m0...../s1.

What are the key properties of (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen?

(2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen has a molecular weight of 540.80 g/mol, XLogP of 6.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-amino-2-[4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]acetamide;azane;ethane;methane;molecular hydrogen is sourced from PubChem (CID 170634349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).