(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane

C33H60N6O6 — CID 143356060

About (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane

(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane (PubChem CID 143356060) has the molecular formula C33H60N6O6 and a molecular weight of 636.88 g/mol. Its IUPAC name is (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane.

Molecular Properties

• Compound Name: (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane
• PubChem CID: 143356060
• Molecular Formula: C33H60N6O6
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.46
• IUPAC Name: (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane
• SMILES: CC.CC(C)CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC/C(=N/O)C1CC1)C(C)(C)C)C(=O)C(N)=O.CC1CCCCC1
• InChI: InChI=1S/C24H40N6O6.C7H14.C2H6/c1-13(2)11-15(18(31)20(25)32)27-21(33)17-7-6-10-30(17)22(34)19(24(3,4)5)28-23(35)26-12-16(29-36)14-8-9-14;1-7-5-3-2-4-6-7;1-2/h13-15,17,19,36H,6-12H2,1-5H3,(H2,25,32)(H,27,33)(H2,26,28,35);7H,2-6H2,1H3;1-2H3/b29-16-;;/t15?,17-,19?;;/m0../s1
• InChIKey: ZHKOQFYBDHNXSB-QULVMGOMSA-N
• XLogP: 4.13
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane?

The IUPAC name of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane (CID 143356060) is (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane.

What is the SMILES notation for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane?

The canonical SMILES for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane is CC.CC(C)CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC/C(=N/O)C1CC1)C(C)(C)C)C(=O)C(N)=O.CC1CCCCC1.

What is the InChIKey of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane?

The InChIKey is ZHKOQFYBDHNXSB-QULVMGOMSA-N. The full InChI is InChI=1S/C24H40N6O6.C7H14.C2H6/c1-13(2)11-15(18(31)20(25)32)27-21(33)17-7-6-10-30(17)22(34)19(24(3,4)5)28-23(35)26-12-16(29-36)14-8-9-14;1-7-5-3-2-4-6-7;1-2/h13-15,17,19,36H,6-12H2,1-5H3,(H2,25,32)(H,27,33)(H2,26,28,35);7H,2-6H2,1H3;1-2H3/b29-16-;;/t15?,17-,19?;;/m0../s1.

What are the key properties of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane?

(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane has a molecular weight of 636.88 g/mol, XLogP of 4.13, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane is sourced from PubChem (CID 143356060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).