methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C55H65N7O10S — CID 10441049

About methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 10441049) has the molecular formula C55H65N7O10S and a molecular weight of 1016.23 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• PubChem CID: 10441049
• Molecular Formula: C55H65N7O10S
• Molecular Weight: 1016.23 g/mol
• Exact Mass: 1015.45
• IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)N(Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C55H65N7O10S/c1-6-39(4)49(52(66)57-48(38(2)3)53(67)71-5)58-51(65)46-33-22-34-61(46)73(69,70)62(36-40-23-12-7-13-24-40)60-50(64)45(56-54(68)72-37-41-25-14-8-15-26-41)35-47(63)59-55(42-27-16-9-17-28-42,43-29-18-10-19-30-43)44-31-20-11-21-32-44/h7-21,23-32,38-39,45-46,48-49H,6,22,33-37H2,1-5H3,(H,56,68)(H,57,66)(H,58,65)(H,59,63)(H,60,64)/t39-,45-,46-,48-,49-/m0/s1
• InChIKey: VVPFGLNGIFQHPQ-NAMCOQIZSA-N
• XLogP: 5.87
• TPSA: 221.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.23
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 10441049) is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)N(Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The InChIKey is VVPFGLNGIFQHPQ-NAMCOQIZSA-N. The full InChI is InChI=1S/C55H65N7O10S/c1-6-39(4)49(52(66)57-48(38(2)3)53(67)71-5)58-51(65)46-33-22-34-61(46)73(69,70)62(36-40-23-12-7-13-24-40)60-50(64)45(56-54(68)72-37-41-25-14-8-15-26-41)35-47(63)59-55(42-27-16-9-17-28-42,43-29-18-10-19-30-43)44-31-20-11-21-32-44/h7-21,23-32,38-39,45-46,48-49H,6,22,33-37H2,1-5H3,(H,56,68)(H,57,66)(H,58,65)(H,59,63)(H,60,64)/t39-,45-,46-,48-,49-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 1016.23 g/mol, XLogP of 5.87, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10441049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).