(2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane

C37H68N6O6 — CID 143358642

About (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane

(2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane (PubChem CID 143358642) has the molecular formula C37H68N6O6 and a molecular weight of 692.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane
• PubChem CID: 143358642
• Molecular Formula: C37H68N6O6
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.52
• IUPAC Name: (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane
• SMILES: C.C.C=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NCOCN[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C.CCCCC
• InChI: InChI=1S/C30H48N6O6.C5H12.2CH4/c1-8-14-31-27(40)22(37)17-32-26(39)21-12-11-16-36(21)28(41)25(30(5,6)7)34-20-42-19-33-23(29(2,3)4)18-35-15-10-9-13-24(35)38;1-3-5-4-2;;/h8-10,13,15,21,23,25,33-34H,1,11-12,14,16-20H2,2-7H3,(H,31,40)(H,32,39);3-5H2,1-2H3;2*1H4/t21-,23+,25+;;;/m0.../s1
• InChIKey: BNTCEVOZWIFESB-GUPVXLKFSA-N
• XLogP: 4.24
• TPSA: 150.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane?

The IUPAC name of (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane (CID 143358642) is (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane.

What is the SMILES notation for (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane?

The canonical SMILES for (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane is C.C.C=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NCOCN[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C.CCCCC.

What is the InChIKey of (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane?

The InChIKey is BNTCEVOZWIFESB-GUPVXLKFSA-N. The full InChI is InChI=1S/C30H48N6O6.C5H12.2CH4/c1-8-14-31-27(40)22(37)17-32-26(39)21-12-11-16-36(21)28(41)25(30(5,6)7)34-20-42-19-33-23(29(2,3)4)18-35-15-10-9-13-24(35)38;1-3-5-4-2;;/h8-10,13,15,21,23,25,33-34H,1,11-12,14,16-20H2,2-7H3,(H,31,40)(H,32,39);3-5H2,1-2H3;2*1H4/t21-,23+,25+;;;/m0.../s1.

What are the key properties of (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane?

(2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane has a molecular weight of 692.99 g/mol, XLogP of 4.24, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]amino]methoxymethylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide;methane;pentane is sourced from PubChem (CID 143358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).