(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C40H63N5O7 — CID 46237578

IUPAC(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC#CCCCCCC(=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)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H63N5O7/c1-14-15-16-17-21-24-32(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)25-30-22-19-18-20-23-30/h1,18-20,22-23,26-29,31,33-35H,15-17,21,24-25H2,2-13H3,(H,51,52)/t29-,31-,33-,34-,35-/m0/s1
InChIKeyDSXIMCRAPHFCGP-GZHGORSASA-N
MW725.97 g/mol
LogP4.02
Rot. Bonds20

About (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 46237578) has the molecular formula C40H63N5O7 and a molecular weight of 725.97 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID46237578
Molecular FormulaC40H63N5O7
Molecular Weight725.97 g/mol
Exact Mass725.47
IUPAC Name(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC#CCCCCCC(=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)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H63N5O7/c1-14-15-16-17-21-24-32(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)25-30-22-19-18-20-23-30/h1,18-20,22-23,26-29,31,33-35H,15-17,21,24-25H2,2-13H3,(H,51,52)/t29-,31-,33-,34-,35-/m0/s1
InChIKeyDSXIMCRAPHFCGP-GZHGORSASA-N
XLogP4.02
TPSA138.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 46237578) is (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is C#CCCCCCC(=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)O)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DSXIMCRAPHFCGP-GZHGORSASA-N. The full InChI is InChI=1S/C40H63N5O7/c1-14-15-16-17-21-24-32(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)25-30-22-19-18-20-23-30/h1,18-20,22-23,26-29,31,33-35H,15-17,21,24-25H2,2-13H3,(H,51,52)/t29-,31-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 725.97 g/mol, XLogP of 4.02, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).