tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate

C33H55N5O7 — CID 143354528

About tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate

tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate (PubChem CID 143354528) has the molecular formula C33H55N5O7 and a molecular weight of 633.83 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
• PubChem CID: 143354528
• Molecular Formula: C33H55N5O7
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.41
• IUPAC Name: tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C33H55N5O7/c1-8-10-16-24(28(40)30(42)34-17-9-2)36-29(41)25-18-23(21(3)4)20-38(25)31(43)27(22-14-12-11-13-15-22)37-32(44)35-19-26(39)45-33(5,6)7/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,34,42)(H,36,41)(H2,35,37,44)/t23-,24?,25+,27+/m1/s1
• InChIKey: GTRVMBJJVUDNSU-PDNXYAFSSA-N
• XLogP: 3.00
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	3.00
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-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate?

The IUPAC name of tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate (CID 143354528) is tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate.

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

The canonical SMILES for tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C1CCCCC1.

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

The InChIKey is GTRVMBJJVUDNSU-PDNXYAFSSA-N. The full InChI is InChI=1S/C33H55N5O7/c1-8-10-16-24(28(40)30(42)34-17-9-2)36-29(41)25-18-23(21(3)4)20-38(25)31(43)27(22-14-12-11-13-15-22)37-32(44)35-19-26(39)45-33(5,6)7/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,34,42)(H,36,41)(H2,35,37,44)/t23-,24?,25+,27+/m1/s1.

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

tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate has a molecular weight of 633.83 g/mol, XLogP of 3.00, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate is sourced from PubChem (CID 143354528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).