benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

C62H88N6O15 — CID 59680874

About benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 59680874) has the molecular formula C62H88N6O15 and a molecular weight of 1157.41 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 59680874
• Molecular Formula: C62H88N6O15
• Molecular Weight: 1157.41 g/mol
• Exact Mass: 1156.63
• IUPAC Name: benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)OCc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)C(C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C62H88N6O15/c1-14-39(6)52(49(69)34-50(70)64-51(38(4)5)54(71)40(7)55(72)63-46(32-37(2)3)57(74)68-31-21-26-47(68)58(75)80-35-43-22-17-15-18-23-43)65-56(73)53(66-60(77)83-62(9,10)11)41(8)82-59(76)48(33-42-27-29-45(79-13)30-28-42)67(12)61(78)81-36-44-24-19-16-20-25-44/h15-20,22-25,27-30,37-41,46-49,51-53,69H,14,21,26,31-36H2,1-13H3,(H,63,72)(H,64,70)(H,65,73)(H,66,77)/t39-,40?,41+,46-,47-,48-,49-,51-,52+,53-/m0/s1
• InChIKey: WTZVEBDISUZFAU-MVROCWHMSA-N
• XLogP: 6.59
• TPSA: 274.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.41
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 59680874) is benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)OCc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)C(C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is WTZVEBDISUZFAU-MVROCWHMSA-N. The full InChI is InChI=1S/C62H88N6O15/c1-14-39(6)52(49(69)34-50(70)64-51(38(4)5)54(71)40(7)55(72)63-46(32-37(2)3)57(74)68-31-21-26-47(68)58(75)80-35-43-22-17-15-18-23-43)65-56(73)53(66-60(77)83-62(9,10)11)41(8)82-59(76)48(33-42-27-29-45(79-13)30-28-42)67(12)61(78)81-36-44-24-19-16-20-25-44/h15-20,22-25,27-30,37-41,46-49,51-53,69H,14,21,26,31-36H2,1-13H3,(H,63,72)(H,64,70)(H,65,73)(H,66,77)/t39-,40?,41+,46-,47-,48-,49-,51-,52+,53-/m0/s1.

What are the key properties of benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate?

benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1157.41 g/mol, XLogP of 6.59, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59680874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).