ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

C36H59N5O7 — CID 143314894

About ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 143314894) has the molecular formula C36H59N5O7 and a molecular weight of 673.90 g/mol. Its IUPAC name is ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
• PubChem CID: 143314894
• Molecular Formula: C36H59N5O7
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.44
• IUPAC Name: ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC)C1(C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H59N5O7/c1-9-18-37-31(44)27(42)25(19-23-14-15-23)38-30(43)26-20-24(22(3)4)21-41(26)33(46)29(35(5,6)7)39-32(45)28(40-34(47)48-10-2)36(8)16-12-11-13-17-36/h9,22-26,28-29H,1,10-21H2,2-8H3,(H,37,44)(H,38,43)(H,39,45)(H,40,47)/t24-,25?,26+,28-,29-/m1/s1
• InChIKey: RBMCYLYFIQNJPE-KXRGSZFKSA-N
• XLogP: 3.63
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	3.63
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 ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The IUPAC name of ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (CID 143314894) is ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.

What is the SMILES notation for ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The canonical SMILES for ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC)C1(C)CCCCC1)C(C)(C)C.

What is the InChIKey of ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The InChIKey is RBMCYLYFIQNJPE-KXRGSZFKSA-N. The full InChI is InChI=1S/C36H59N5O7/c1-9-18-37-31(44)27(42)25(19-23-14-15-23)38-30(43)26-20-24(22(3)4)21-41(26)33(46)29(35(5,6)7)39-32(45)28(40-34(47)48-10-2)36(8)16-12-11-13-17-36/h9,22-26,28-29H,1,10-21H2,2-8H3,(H,37,44)(H,38,43)(H,39,45)(H,40,47)/t24-,25?,26+,28-,29-/m1/s1.

What are the key properties of ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 673.90 g/mol, XLogP of 3.63, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S)-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 143314894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).