(2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C84H114N16O18 — CID 174291305

About (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 174291305) has the molecular formula C84H114N16O18 and a molecular weight of 1635.93 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 174291305
• Molecular Formula: C84H114N16O18
• Molecular Weight: 1635.93 g/mol
• Exact Mass: 1634.85
• IUPAC Name: (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC)C(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)NCC(N)=O
• InChI: InChI=1S/C84H114N16O18/c1-10-12-16-30-60(89-71(106)48-88-76(110)65(50-101)94-79(113)73(51(3)4)95-77(111)61(41-56-32-36-58(102)37-33-56)92-74(108)52(5)97(7)81(115)62(90-70(105)11-2)42-53-24-17-13-18-25-53)80(114)98(8)67(44-54-26-19-14-20-27-54)83(117)96(6)49-72(107)91-63(43-57-34-38-59(103)39-35-57)82(116)99(9)68(45-55-28-21-15-22-29-55)84(118)100-40-23-31-66(100)78(112)93-64(46-85)75(109)87-47-69(86)104/h13-15,17-22,24-29,32-39,51-52,60-68,73,101-103H,10-12,16,23,30-31,40-50,85H2,1-9H3,(H2,86,104)(H,87,109)(H,88,110)(H,89,106)(H,90,105)(H,91,107)(H,92,108)(H,93,112)(H,94,113)(H,95,111)/t52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-/m0/s1
• InChIKey: UZFVXGSQHUOWOI-KJOFPDKCSA-N
• XLogP: -0.73
• TPSA: 493.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.93
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 174291305) is (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CCCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC)C(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UZFVXGSQHUOWOI-KJOFPDKCSA-N. The full InChI is InChI=1S/C84H114N16O18/c1-10-12-16-30-60(89-71(106)48-88-76(110)65(50-101)94-79(113)73(51(3)4)95-77(111)61(41-56-32-36-58(102)37-33-56)92-74(108)52(5)97(7)81(115)62(90-70(105)11-2)42-53-24-17-13-18-25-53)80(114)98(8)67(44-54-26-19-14-20-27-54)83(117)96(6)49-72(107)91-63(43-57-34-38-59(103)39-35-57)82(116)99(9)68(45-55-28-21-15-22-29-55)84(118)100-40-23-31-66(100)78(112)93-64(46-85)75(109)87-47-69(86)104/h13-15,17-22,24-29,32-39,51-52,60-68,73,101-103H,10-12,16,23,30-31,40-50,85H2,1-9H3,(H2,86,104)(H,87,109)(H,88,110)(H,89,106)(H,90,105)(H,91,107)(H,92,108)(H,93,112)(H,94,113)(H,95,111)/t52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1635.93 g/mol, XLogP of -0.73, 45 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174291305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).