methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate

C40H65N5O7 — CID 46237827

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate
SMILESC=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H65N5O7/c1-15-16-17-21-24-32(46)43(11)33(26(2)3)38(49)45(13)35(28(6)7)39(50)44(12)34(27(4)5)37(48)41(9)29(8)36(47)42(10)31(40(51)52-14)25-30-22-19-18-20-23-30/h15,18-20,22-23,26-29,31,33-35H,1,16-17,21,24-25H2,2-14H3/t29-,31-,33-,34-,35-/m0/s1
InChIKeyVWCSVFNLTMTZCQ-GZHGORSASA-N
MW727.99 g/mol
LogP4.27
Rot. Bonds20

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 46237827) has the molecular formula C40H65N5O7 and a molecular weight of 727.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate
PubChem CID46237827
Molecular FormulaC40H65N5O7
Molecular Weight727.99 g/mol
Exact Mass727.49
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate
SMILESC=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H65N5O7/c1-15-16-17-21-24-32(46)43(11)33(26(2)3)38(49)45(13)35(28(6)7)39(50)44(12)34(27(4)5)37(48)41(9)29(8)36(47)42(10)31(40(51)52-14)25-30-22-19-18-20-23-30/h15,18-20,22-23,26-29,31,33-35H,1,16-17,21,24-25H2,2-14H3/t29-,31-,33-,34-,35-/m0/s1
InChIKeyVWCSVFNLTMTZCQ-GZHGORSASA-N
XLogP4.27
TPSA127.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-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)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate (CID 46237827) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate is C=CCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is VWCSVFNLTMTZCQ-GZHGORSASA-N. The full InChI is InChI=1S/C40H65N5O7/c1-15-16-17-21-24-32(46)43(11)33(26(2)3)38(49)45(13)35(28(6)7)39(50)44(12)34(27(4)5)37(48)41(9)29(8)36(47)42(10)31(40(51)52-14)25-30-22-19-18-20-23-30/h15,18-20,22-23,26-29,31,33-35H,1,16-17,21,24-25H2,2-14H3/t29-,31-,33-,34-,35-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 727.99 g/mol, XLogP of 4.27, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 46237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).