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

C35H54N4O9 — CID 132505929

IUPACmethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C35H54N4O9/c1-9-22(5)28(37-32(43)30(23(6)10-2)48-35(46)29(41)21(3)4)31(42)36-20-27(40)38(7)26(19-24-15-12-11-13-16-24)33(44)39-18-14-17-25(39)34(45)47-8/h11-13,15-16,21-23,25-26,28-30,41H,9-10,14,17-20H2,1-8H3,(H,36,42)(H,37,43)/t22-,23-,25-,26+,28-,29-,30+/m0/s1
InChIKeyZOVBJSDLILDXCH-AXFAPSIESA-N
MW674.84 g/mol
LogP1.84
Rot. Bonds17

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

methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 132505929) has the molecular formula C35H54N4O9 and a molecular weight of 674.84 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID132505929
Molecular FormulaC35H54N4O9
Molecular Weight674.84 g/mol
Exact Mass674.39
IUPAC Namemethyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C35H54N4O9/c1-9-22(5)28(37-32(43)30(23(6)10-2)48-35(46)29(41)21(3)4)31(42)36-20-27(40)38(7)26(19-24-15-12-11-13-16-24)33(44)39-18-14-17-25(39)34(45)47-8/h11-13,15-16,21-23,25-26,28-30,41H,9-10,14,17-20H2,1-8H3,(H,36,42)(H,37,43)/t22-,23-,25-,26+,28-,29-,30+/m0/s1
InChIKeyZOVBJSDLILDXCH-AXFAPSIESA-N
XLogP1.84
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]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,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]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,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 132505929) is methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]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,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]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,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZOVBJSDLILDXCH-AXFAPSIESA-N. The full InChI is InChI=1S/C35H54N4O9/c1-9-22(5)28(37-32(43)30(23(6)10-2)48-35(46)29(41)21(3)4)31(42)36-20-27(40)38(7)26(19-24-15-12-11-13-16-24)33(44)39-18-14-17-25(39)34(45)47-8/h11-13,15-16,21-23,25-26,28-30,41H,9-10,14,17-20H2,1-8H3,(H,36,42)(H,37,43)/t22-,23-,25-,26+,28-,29-,30+/m0/s1.
What are the key properties of methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 674.84 g/mol, XLogP of 1.84, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132505929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).