(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane

C31H55N7O6 — CID 143352070

About (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane

(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane (PubChem CID 143352070) has the molecular formula C31H55N7O6 and a molecular weight of 621.82 g/mol. Its IUPAC name is (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane.

Molecular Properties

• Compound Name: (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane
• PubChem CID: 143352070
• Molecular Formula: C31H55N7O6
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.42
• IUPAC Name: (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane
• SMILES: CC1CCC1.CN1CCCN(C[C@@H](NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C1=O
• InChI: InChI=1S/C26H45N7O6.C5H10/c1-25(2,3)18(15-32-12-9-11-31(7)24(32)39)29-23(38)30-19(26(4,5)6)22(37)33-13-8-10-16(33)21(36)28-14-17(34)20(27)35;1-5-3-2-4-5/h16,18-19H,8-15H2,1-7H3,(H2,27,35)(H,28,36)(H2,29,30,38);5H,2-4H2,1H3/t16-,18+,19+;/m0./s1
• InChIKey: QYLTTZWNCZHEJG-MBHUSPCXSA-N
• XLogP: 1.84
• TPSA: 174.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane (CID 143352070) is (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane.

What is the SMILES notation for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The canonical SMILES for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane is CC1CCC1.CN1CCCN(C[C@@H](NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C1=O.

What is the InChIKey of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The InChIKey is QYLTTZWNCZHEJG-MBHUSPCXSA-N. The full InChI is InChI=1S/C26H45N7O6.C5H10/c1-25(2,3)18(15-32-12-9-11-31(7)24(32)39)29-23(38)30-19(26(4,5)6)22(37)33-13-8-10-16(33)21(36)28-14-17(34)20(27)35;1-5-3-2-4-5/h16,18-19H,8-15H2,1-7H3,(H2,27,35)(H,28,36)(H2,29,30,38);5H,2-4H2,1H3/t16-,18+,19+;/m0./s1.

What are the key properties of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane has a molecular weight of 621.82 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;methylcyclobutane is sourced from PubChem (CID 143352070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).