dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C38H61N5O7 — CID 143353486

About dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143353486) has the molecular formula C38H61N5O7 and a molecular weight of 699.93 g/mol. Its IUPAC name is dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143353486
• Molecular Formula: C38H61N5O7
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.46
• IUPAC Name: dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C(=C)[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C1CC1)C1CC1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H61N5O7/c1-12-14-26(28(44)33(46)39-19-13-2)40-32(45)27-22(5)25(21(3)4)20-43(27)34(47)30(37(6,7)8)41-36(49)42-31(38(9,10)11)35(48)50-29(23-15-16-23)24-17-18-24/h13,21,23-27,29-31H,2,5,12,14-20H2,1,3-4,6-11H3,(H,39,46)(H,40,45)(H2,41,42,49)/t25-,26?,27+,30-,31-/m1/s1
• InChIKey: KKACSOHRZDTQAH-BMOIYLOYSA-N
• XLogP: 4.04
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	4.04
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 dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143353486) is dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

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

The canonical SMILES for dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C(=C)[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C1CC1)C1CC1)C(C)(C)C)C(C)(C)C.

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

The InChIKey is KKACSOHRZDTQAH-BMOIYLOYSA-N. The full InChI is InChI=1S/C38H61N5O7/c1-12-14-26(28(44)33(46)39-19-13-2)40-32(45)27-22(5)25(21(3)4)20-43(27)34(47)30(37(6,7)8)41-36(49)42-31(38(9,10)11)35(48)50-29(23-15-16-23)24-17-18-24/h13,21,23-27,29-31H,2,5,12,14-20H2,1,3-4,6-11H3,(H,39,46)(H,40,45)(H2,41,42,49)/t25-,26?,27+,30-,31-/m1/s1.

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

dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 699.93 g/mol, XLogP of 4.04, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-methylidene-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143353486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).