methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate

C38H48N4O6 — CID 156582720

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C38H48N4O6/c1-7-26(2)34(39-27(3)43)37(46)41(4)32(24-29-19-13-9-14-20-29)35(44)40-31(23-28-17-11-8-12-18-28)36(45)42(5)33(38(47)48-6)25-30-21-15-10-16-22-30/h8-22,26,31-34H,7,23-25H2,1-6H3,(H,39,43)(H,40,44)/t26-,31-,32-,33-,34-/m0/s1
InChIKeyUOMZPLCAPSDOBP-NQBDWGITSA-N
MW656.82 g/mol
LogP3.58
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 156582720) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
PubChem CID156582720
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C38H48N4O6/c1-7-26(2)34(39-27(3)43)37(46)41(4)32(24-29-19-13-9-14-20-29)35(44)40-31(23-28-17-11-8-12-18-28)36(45)42(5)33(38(47)48-6)25-30-21-15-10-16-22-30/h8-22,26,31-34H,7,23-25H2,1-6H3,(H,39,43)(H,40,44)/t26-,31-,32-,33-,34-/m0/s1
InChIKeyUOMZPLCAPSDOBP-NQBDWGITSA-N
XLogP3.58
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.82
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate (CID 156582720) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is UOMZPLCAPSDOBP-NQBDWGITSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-7-26(2)34(39-27(3)43)37(46)41(4)32(24-29-19-13-9-14-20-29)35(44)40-31(23-28-17-11-8-12-18-28)36(45)42(5)33(38(47)48-6)25-30-21-15-10-16-22-30/h8-22,26,31-34H,7,23-25H2,1-6H3,(H,39,43)(H,40,44)/t26-,31-,32-,33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 656.82 g/mol, XLogP of 3.58, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 156582720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).