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

C57H93N9O11 — CID 146683173

IUPACmethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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@@H](C)CC)C(C)C)C(C)C
InChIInChI=1S/C57H93N9O11/c1-16-23-45(67)60-47(36(7)8)56(75)63(13)43(31-35(5)6)50(69)59-40(30-34(3)4)53(72)65-28-21-26-41(65)54(73)64(14)49(37(9)10)52(71)61-48(38(11)17-2)51(70)58-33-46(68)62(12)44(32-39-24-19-18-20-25-39)55(74)66-29-22-27-42(66)57(76)77-15/h18-20,24-25,34-38,40-44,47-49H,16-17,21-23,26-33H2,1-15H3,(H,58,70)(H,59,69)(H,60,67)(H,61,71)/t38-,40-,41-,42-,43-,44+,47-,48-,49+/m0/s1
InChIKeyZPZNPEATKLIUKY-SFHKMCQHSA-N
MW1080.42 g/mol
LogP3.69
Rot. Bonds28

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

methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 146683173) has the molecular formula C57H93N9O11 and a molecular weight of 1080.42 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID146683173
Molecular FormulaC57H93N9O11
Molecular Weight1080.42 g/mol
Exact Mass1079.70
IUPAC Namemethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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@@H](C)CC)C(C)C)C(C)C
InChIInChI=1S/C57H93N9O11/c1-16-23-45(67)60-47(36(7)8)56(75)63(13)43(31-35(5)6)50(69)59-40(30-34(3)4)53(72)65-28-21-26-41(65)54(73)64(14)49(37(9)10)52(71)61-48(38(11)17-2)51(70)58-33-46(68)62(12)44(32-39-24-19-18-20-25-39)55(74)66-29-22-27-42(66)57(76)77-15/h18-20,24-25,34-38,40-44,47-49H,16-17,21-23,26-33H2,1-15H3,(H,58,70)(H,59,69)(H,60,67)(H,61,71)/t38-,40-,41-,42-,43-,44+,47-,48-,49+/m0/s1
InChIKeyZPZNPEATKLIUKY-SFHKMCQHSA-N
XLogP3.69
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.42
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]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-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 146683173) is methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCCC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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@@H](C)CC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZPZNPEATKLIUKY-SFHKMCQHSA-N. The full InChI is InChI=1S/C57H93N9O11/c1-16-23-45(67)60-47(36(7)8)56(75)63(13)43(31-35(5)6)50(69)59-40(30-34(3)4)53(72)65-28-21-26-41(65)54(73)64(14)49(37(9)10)52(71)61-48(38(11)17-2)51(70)58-33-46(68)62(12)44(32-39-24-19-18-20-25-39)55(74)66-29-22-27-42(66)57(76)77-15/h18-20,24-25,34-38,40-44,47-49H,16-17,21-23,26-33H2,1-15H3,(H,58,70)(H,59,69)(H,60,67)(H,61,71)/t38-,40-,41-,42-,43-,44+,47-,48-,49+/m0/s1.
What are the key properties of methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1080.42 g/mol, XLogP of 3.69, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146683173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).