(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H55N5O7S — CID 152859994

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 152859994) has the molecular formula C33H55N5O7S and a molecular weight of 665.90 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 152859994
• Molecular Formula: C33H55N5O7S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.38
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=C(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1
• InChI: InChI=1S/C33H55N5O7S/c1-19(2)23-15-16-38(27(23)30(41)35-24(17-21-13-14-21)28(39)29(34)40)31(42)26(22-11-9-8-10-12-22)37-32(43)36-25(20(3)4)18-46(44,45)33(5,6)7/h19,21-27H,3,8-18H2,1-2,4-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t23-,24?,25-,26+,27+/m1/s1
• InChIKey: TXIMCWPPBGQNEH-MNWKKDAASA-N
• XLogP: 2.60
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	2.60
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 (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 152859994) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=C(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is TXIMCWPPBGQNEH-MNWKKDAASA-N. The full InChI is InChI=1S/C33H55N5O7S/c1-19(2)23-15-16-38(27(23)30(41)35-24(17-21-13-14-21)28(39)29(34)40)31(42)26(22-11-9-8-10-12-22)37-32(43)36-25(20(3)4)18-46(44,45)33(5,6)7/h19,21-27H,3,8-18H2,1-2,4-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t23-,24?,25-,26+,27+/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 665.90 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 152859994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).