propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C26H46N6O7 — CID 143353728

About propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143353728) has the molecular formula C26H46N6O7 and a molecular weight of 554.69 g/mol. Its IUPAC name is propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143353728
• Molecular Formula: C26H46N6O7
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.34
• IUPAC Name: propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: CCC(CC)CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(N)C(=O)OC(C)C)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C26H46N6O7/c1-8-15(9-2)13-16(18(33)21(28)34)29-22(35)17-11-10-12-32(17)23(36)19(26(5,6)7)30-25(38)31-20(27)24(37)39-14(3)4/h14-17,19-20H,8-13,27H2,1-7H3,(H2,28,34)(H,29,35)(H2,30,31,38)/t16?,17-,19?,20?/m0/s1
• InChIKey: YVRUMMSLMHORMS-CTTXXBOASA-N
• XLogP: 0.29
• TPSA: 203.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143353728) is propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is CCC(CC)CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(N)C(=O)OC(C)C)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is YVRUMMSLMHORMS-CTTXXBOASA-N. The full InChI is InChI=1S/C26H46N6O7/c1-8-15(9-2)13-16(18(33)21(28)34)29-22(35)17-11-10-12-32(17)23(36)19(26(5,6)7)30-25(38)31-20(27)24(37)39-14(3)4/h14-17,19-20H,8-13,27H2,1-7H3,(H2,28,34)(H,29,35)(H2,30,31,38)/t16?,17-,19?,20?/m0/s1.

What are the key properties of propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 554.69 g/mol, XLogP of 0.29, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143353728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).