(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

C33H49N5O7S — CID 70319376

About (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70319376) has the molecular formula C33H49N5O7S and a molecular weight of 659.85 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70319376
• Molecular Formula: C33H49N5O7S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.34
• IUPAC Name: (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H49N5O7S/c1-5-6-7-8-9-10-15-24-19-33(24,30(41)42)36-29(40)25-16-13-18-38(25)28(39)20-34-31(43)35-27(32(2,3)4)22-37-21-23-14-11-12-17-26(23)46(37,44)45/h10-12,14-15,17,24-25,27H,5-9,13,16,18-22H2,1-4H3,(H,36,40)(H,41,42)(H2,34,35,43)/b15-10-/t24?,25-,27?,33+/m0/s1
• InChIKey: VNGFLZBOJVLYBA-OGOZJZDOSA-N
• XLogP: 3.38
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (CID 70319376) is (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is CCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is VNGFLZBOJVLYBA-OGOZJZDOSA-N. The full InChI is InChI=1S/C33H49N5O7S/c1-5-6-7-8-9-10-15-24-19-33(24,30(41)42)36-29(40)25-16-13-18-38(25)28(39)20-34-31(43)35-27(32(2,3)4)22-37-21-23-14-11-12-17-26(23)46(37,44)45/h10-12,14-15,17,24-25,27H,5-9,13,16,18-22H2,1-4H3,(H,36,40)(H,41,42)(H2,34,35,43)/b15-10-/t24?,25-,27?,33+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 659.85 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70319376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).