methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C58H95N11O22 — CID 135210808

About methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 135210808) has the molecular formula C58H95N11O22 and a molecular weight of 1298.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 135210808
• Molecular Formula: C58H95N11O22
• Molecular Weight: 1298.45 g/mol
• Exact Mass: 1297.67
• IUPAC Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CN(CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)OC)[C@@H](C)O)C(=O)OCc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C58H95N11O22/c1-33(70)42(46(76)65-38(48(78)85-15)24-28-61-52(82)90-57(9,10)11)67-44(74)36(22-26-59-50(80)88-55(3,4)5)63-40(72)30-69(54(84)87-32-35-20-18-17-19-21-35)31-41(73)64-37(23-27-60-51(81)89-56(6,7)8)45(75)68-43(34(2)71)47(77)66-39(49(79)86-16)25-29-62-53(83)91-58(12,13)14/h17-21,33-34,36-39,42-43,70-71H,22-32H2,1-16H3,(H,59,80)(H,60,81)(H,61,82)(H,62,83)(H,63,72)(H,64,73)(H,65,76)(H,66,77)(H,67,74)(H,68,75)/t33-,34-,36+,37+,38+,39+,42+,43+/m1/s1
• InChIKey: WIAIDOPETNITRM-DSJCOSBGSA-N
• XLogP: 0.30
• TPSA: 450.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.45
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 135210808) is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CN(CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)OC)[C@@H](C)O)C(=O)OCc1ccccc1)[C@@H](C)O.

What is the InChIKey of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is WIAIDOPETNITRM-DSJCOSBGSA-N. The full InChI is InChI=1S/C58H95N11O22/c1-33(70)42(46(76)65-38(48(78)85-15)24-28-61-52(82)90-57(9,10)11)67-44(74)36(22-26-59-50(80)88-55(3,4)5)63-40(72)30-69(54(84)87-32-35-20-18-17-19-21-35)31-41(73)64-37(23-27-60-51(81)89-56(6,7)8)45(75)68-43(34(2)71)47(77)66-39(49(79)86-16)25-29-62-53(83)91-58(12,13)14/h17-21,33-34,36-39,42-43,70-71H,22-32H2,1-16H3,(H,59,80)(H,60,81)(H,61,82)(H,62,83)(H,63,72)(H,64,73)(H,65,76)(H,66,77)(H,67,74)(H,68,75)/t33-,34-,36+,37+,38+,39+,42+,43+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1298.45 g/mol, XLogP of 0.30, 32 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 135210808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).