methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate

C41H63N7O11SSi — CID 11147314

About methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate

methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate (PubChem CID 11147314) has the molecular formula C41H63N7O11SSi and a molecular weight of 890.15 g/mol. Its IUPAC name is methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate
• PubChem CID: 11147314
• Molecular Formula: C41H63N7O11SSi
• Molecular Weight: 890.15 g/mol
• Exact Mass: 889.41
• IUPAC Name: methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate
• SMILES: CC[Si](CC)(CC)OC(C(=O)OC)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC=O
• InChI: InChI=1S/C41H63N7O11SSi/c1-9-61(10-2,11-3)59-35(39(52)57-8)31(19-15-21-43-40(42)47-60(54,55)36-27(4)23-34(56-7)28(5)29(36)6)46-37(50)33-20-16-22-48(33)38(51)32(45-26-49)24-44-41(53)58-25-30-17-13-12-14-18-30/h12-14,17-18,23,26,31-33,35H,9-11,15-16,19-22,24-25H2,1-8H3,(H,44,53)(H,45,49)(H,46,50)(H3,42,43,47)/t31-,32-,33-,35?/m0/s1
• InChIKey: DXZPSIAQGCXKJI-OKCSSABNSA-N
• XLogP: 3.07
• TPSA: 246.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.15
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate?

The IUPAC name of methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate (CID 11147314) is methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate.

What is the SMILES notation for methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate?

The canonical SMILES for methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate is CC[Si](CC)(CC)OC(C(=O)OC)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC=O.

What is the InChIKey of methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate?

The InChIKey is DXZPSIAQGCXKJI-OKCSSABNSA-N. The full InChI is InChI=1S/C41H63N7O11SSi/c1-9-61(10-2,11-3)59-35(39(52)57-8)31(19-15-21-43-40(42)47-60(54,55)36-27(4)23-34(56-7)28(5)29(36)6)46-37(50)33-20-16-22-48(33)38(51)32(45-26-49)24-44-41(53)58-25-30-17-13-12-14-18-30/h12-14,17-18,23,26,31-33,35H,9-11,15-16,19-22,24-25H2,1-8H3,(H,44,53)(H,45,49)(H,46,50)(H3,42,43,47)/t31-,32-,33-,35?/m0/s1.

What are the key properties of methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate?

methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate has a molecular weight of 890.15 g/mol, XLogP of 3.07, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate is sourced from PubChem (CID 11147314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).