benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

C43H49N7O7S2 — CID 10771811

About benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (PubChem CID 10771811) has the molecular formula C43H49N7O7S2 and a molecular weight of 840.04 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
• PubChem CID: 10771811
• Molecular Formula: C43H49N7O7S2
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.31
• IUPAC Name: benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)C(O)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C43H49N7O7S2/c1-29-21-23-32(24-22-29)59(55,56)48-42(44)45-25-11-18-34(38(51)40-47-33-17-9-10-20-37(33)58-40)46-39(52)35-19-12-26-50(35)41(53)36(27-30-13-5-3-6-14-30)49(2)43(54)57-28-31-15-7-4-8-16-31/h3-10,13-17,20-24,34-36,38,51H,11-12,18-19,25-28H2,1-2H3,(H,46,52)(H3,44,45,48)/t34-,35-,36+,38?/m0/s1
• InChIKey: XDHZCIYLIIEAJR-DHQNKXEBSA-N
• XLogP: 5.07
• TPSA: 196.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (CID 10771811) is benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)C(O)c2nc3ccccc3s2)cc1.

What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?

The InChIKey is XDHZCIYLIIEAJR-DHQNKXEBSA-N. The full InChI is InChI=1S/C43H49N7O7S2/c1-29-21-23-32(24-22-29)59(55,56)48-42(44)45-25-11-18-34(38(51)40-47-33-17-9-10-20-37(33)58-40)46-39(52)35-19-12-26-50(35)41(53)36(27-30-13-5-3-6-14-30)49(2)43(54)57-28-31-15-7-4-8-16-31/h3-10,13-17,20-24,34-36,38,51H,11-12,18-19,25-28H2,1-2H3,(H,46,52)(H3,44,45,48)/t34-,35-,36+,38?/m0/s1.

What are the key properties of benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?

benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 840.04 g/mol, XLogP of 5.07, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 10771811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).