tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C30H51N5O7 — CID 143362568

About tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143362568) has the molecular formula C30H51N5O7 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143362568
• Molecular Formula: C30H51N5O7
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.38
• IUPAC Name: tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H51N5O7/c1-11-13-20(23(37)26(39)31-14-12-2)33-25(38)21-15-19(18(3)4)17-35(21)27(40)24(29(5,6)7)34-28(41)32-16-22(36)42-30(8,9)10/h12,18-21,24H,2,11,13-17H2,1,3-10H3,(H,31,39)(H,33,38)(H2,32,34,41)/t19?,20?,21-,24?/m0/s1
• InChIKey: WPPYQCDXAFUQDM-ATCWGPEFSA-N
• XLogP: 2.07
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143362568) is tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC(C(C)C)CN1C(=O)C(NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is WPPYQCDXAFUQDM-ATCWGPEFSA-N. The full InChI is InChI=1S/C30H51N5O7/c1-11-13-20(23(37)26(39)31-14-12-2)33-25(38)21-15-19(18(3)4)17-35(21)27(40)24(29(5,6)7)34-28(41)32-16-22(36)42-30(8,9)10/h12,18-21,24H,2,11,13-17H2,1,3-10H3,(H,31,39)(H,33,38)(H2,32,34,41)/t19?,20?,21-,24?/m0/s1.

What are the key properties of tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 593.77 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143362568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).