(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid

C24H43N5O7S — CID 143356611

About (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid

(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid (PubChem CID 143356611) has the molecular formula C24H43N5O7S and a molecular weight of 545.70 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid
• PubChem CID: 143356611
• Molecular Formula: C24H43N5O7S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.29
• IUPAC Name: (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid
• SMILES: C=C[C@@](CC)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C24H43N5O7S/c1-9-24(10-2,21(32)33)27-20(31)17-12-11-13-29(17)19(30)14-25-22(34)26-18(23(5,6)7)15-28(8)37(35,36)16(3)4/h9,16-18H,1,10-15H2,2-8H3,(H,27,31)(H,32,33)(H2,25,26,34)/t17-,18?,24-/m0/s1
• InChIKey: MBBYJFCKDGCIAI-UAYVXKRGSA-N
• XLogP: 0.90
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid (CID 143356611) is (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid is C=C[C@@](CC)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid?

The InChIKey is MBBYJFCKDGCIAI-UAYVXKRGSA-N. The full InChI is InChI=1S/C24H43N5O7S/c1-9-24(10-2,21(32)33)27-20(31)17-12-11-13-29(17)19(30)14-25-22(34)26-18(23(5,6)7)15-28(8)37(35,36)16(3)4/h9,16-18H,1,10-15H2,2-8H3,(H,27,31)(H,32,33)(H2,25,26,34)/t17-,18?,24-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid?

(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid has a molecular weight of 545.70 g/mol, XLogP of 0.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid is sourced from PubChem (CID 143356611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).