cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C28H45N5O7 — CID 143354605

About cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143354605) has the molecular formula C28H45N5O7 and a molecular weight of 563.70 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143354605
• Molecular Formula: C28H45N5O7
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.33
• IUPAC Name: cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: CCCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(=O)OCC1CC1)C(C)(C)C
• InChI: InChI=1S/C28H45N5O7/c1-5-12-29-25(37)22(35)19(14-17-8-9-17)31-24(36)20-7-6-13-33(20)26(38)23(28(2,3)4)32-27(39)30-15-21(34)40-16-18-10-11-18/h17-20,23H,5-16H2,1-4H3,(H,29,37)(H,31,36)(H2,30,32,39)/t19?,20-,23?/m0/s1
• InChIKey: BCYUPNQFXYEXDR-KQVJYAISSA-N
• XLogP: 1.02
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143354605) is cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is CCCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(=O)OCC1CC1)C(C)(C)C.

What is the InChIKey of cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is BCYUPNQFXYEXDR-KQVJYAISSA-N. The full InChI is InChI=1S/C28H45N5O7/c1-5-12-29-25(37)22(35)19(14-17-8-9-17)31-24(36)20-7-6-13-33(20)26(38)23(28(2,3)4)32-27(39)30-15-21(34)40-16-18-10-11-18/h17-20,23H,5-16H2,1-4H3,(H,29,37)(H,31,36)(H2,30,32,39)/t19?,20-,23?/m0/s1.

What are the key properties of cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 563.70 g/mol, XLogP of 1.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143354605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).