methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C58H87N9O11 — CID 155517736

IUPACmethyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45+,46-,49-,50+/m0/s1
InChIKeyBUBPCYJNLILLLQ-NUEZHVNKSA-N
MW1086.39 g/mol
LogP3.20
Rot. Bonds26

About methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 155517736) has the molecular formula C58H87N9O11 and a molecular weight of 1086.39 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID155517736
Molecular FormulaC58H87N9O11
Molecular Weight1086.39 g/mol
Exact Mass1085.65
IUPAC Namemethyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45+,46-,49-,50+/m0/s1
InChIKeyBUBPCYJNLILLLQ-NUEZHVNKSA-N
XLogP3.20
TPSA235.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 155517736) is methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCCC(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BUBPCYJNLILLLQ-NUEZHVNKSA-N. The full InChI is InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45+,46-,49-,50+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1086.39 g/mol, XLogP of 3.20, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155517736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).