2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane

C31H59N5O7 — CID 143102614

About 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane

2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane (PubChem CID 143102614) has the molecular formula C31H59N5O7 and a molecular weight of 613.84 g/mol. Its IUPAC name is 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane.

Molecular Properties

• Compound Name: 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane
• PubChem CID: 143102614
• Molecular Formula: C31H59N5O7
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.44
• IUPAC Name: 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)O)C(C)(C)C)C(=O)C(N)=O.CC1CCC1.CCC.CCCCC
• InChI: InChI=1S/C18H29N5O7.C5H10.C5H12.C3H8/c1-9(12(26)14(19)27)21-15(28)10-6-5-7-23(10)16(29)13(18(2,3)4)22-17(30)20-8-11(24)25;1-5-3-2-4-5;1-3-5-4-2;1-3-2/h9-10,13H,5-8H2,1-4H3,(H2,19,27)(H,21,28)(H,24,25)(H2,20,22,30);5H,2-4H2,1H3;3-5H2,1-2H3;3H2,1-2H3
• InChIKey: VTXSLBDVGDROBS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
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 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane?

The IUPAC name of 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane (CID 143102614) is 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane.

What is the SMILES notation for 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane?

The canonical SMILES for 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane is CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)O)C(C)(C)C)C(=O)C(N)=O.CC1CCC1.CCC.CCCCC.

What is the InChIKey of 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane?

The InChIKey is VTXSLBDVGDROBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O7.C5H10.C5H12.C3H8/c1-9(12(26)14(19)27)21-15(28)10-6-5-7-23(10)16(29)13(18(2,3)4)22-17(30)20-8-11(24)25;1-5-3-2-4-5;1-3-5-4-2;1-3-2/h9-10,13H,5-8H2,1-4H3,(H2,19,27)(H,21,28)(H,24,25)(H2,20,22,30);5H,2-4H2,1H3;3-5H2,1-2H3;3H2,1-2H3.

What are the key properties of 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane?

2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane has a molecular weight of 613.84 g/mol, XLogP of 3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane is sourced from PubChem (CID 143102614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).