[(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate

C37H59N9O14S — CID 130239794

About [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate

[(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate (PubChem CID 130239794) has the molecular formula C37H59N9O14S and a molecular weight of 885.99 g/mol. Its IUPAC name is [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate
• PubChem CID: 130239794
• Molecular Formula: C37H59N9O14S
• Molecular Weight: 885.99 g/mol
• Exact Mass: 885.39
• IUPAC Name: [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate
• SMILES: C=C(CC)NC(=C)[S@](=O)CC(NC(=O)CNC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C=O)[C@@H](C)[C@@H](O)COC=O
• InChI: InChI=1S/C37H59N9O14S/c1-8-19(3)33(45-32(54)12-39-22(6)49)36(57)40-13-31(53)42-27(17-61(59)23(7)41-20(4)9-2)34(55)43-25(11-30(38)52)37(58)46-14-24(50)10-28(46)35(56)44-26(15-47)21(5)29(51)16-60-18-48/h15,18-19,21,24-29,33,41,50-51H,4,7-14,16-17H2,1-3,5-6H3,(H2,38,52)(H,39,49)(H,40,57)(H,42,53)(H,43,55)(H,44,56)(H,45,54)/t19-,21+,24+,25-,26+,27?,28-,29-,33-,61+/m0/s1
• InChIKey: PFRVRTMFBHMGIP-VVHJXVMESA-N
• XLogP: -4.84
• TPSA: 350.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.99
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate?

The IUPAC name of [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate (CID 130239794) is [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate.

What is the SMILES notation for [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate?

The canonical SMILES for [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate is C=C(CC)NC(=C)[S@](=O)CC(NC(=O)CNC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C=O)[C@@H](C)[C@@H](O)COC=O.

What is the InChIKey of [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate?

The InChIKey is PFRVRTMFBHMGIP-VVHJXVMESA-N. The full InChI is InChI=1S/C37H59N9O14S/c1-8-19(3)33(45-32(54)12-39-22(6)49)36(57)40-13-31(53)42-27(17-61(59)23(7)41-20(4)9-2)34(55)43-25(11-30(38)52)37(58)46-14-24(50)10-28(46)35(56)44-26(15-47)21(5)29(51)16-60-18-48/h15,18-19,21,24-29,33,41,50-51H,4,7-14,16-17H2,1-3,5-6H3,(H2,38,52)(H,39,49)(H,40,57)(H,42,53)(H,43,55)(H,44,56)(H,45,54)/t19-,21+,24+,25-,26+,27?,28-,29-,33-,61+/m0/s1.

What are the key properties of [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate?

[(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate has a molecular weight of 885.99 g/mol, XLogP of -4.84, 28 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-4-[[(2S,4R)-1-[(2S)-2-[[2-[[2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[(R)-1-(but-1-en-2-ylamino)ethenylsulfinyl]propanoyl]amino]-4-amino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-hydroxy-3-methyl-5-oxopentyl] formate is sourced from PubChem (CID 130239794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).