(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C50H79N7O9 — CID 3012173

IUPAC(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C50H79N7O9/c1-35(2)32-41(48(63)54-40(46(52)61)33-37-24-16-14-17-25-37)55-49(64)45(36(3)58)57-44(60)30-21-13-11-9-7-5-4-6-8-10-12-20-29-43(59)53-39(28-22-23-31-51)47(62)56-42(50(65)66)34-38-26-18-15-19-27-38/h14-19,24-27,35-36,39-42,45,58H,4-13,20-23,28-34,51H2,1-3H3,(H2,52,61)(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,60)(H,65,66)/t36?,39-,40-,41-,42-,45-/m0/s1
InChIKeyOBNBQXXFFBKOIN-KRIUNDNRSA-N
MW922.22 g/mol
LogP4.48
Rot. Bonds36

About (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 3012173) has the molecular formula C50H79N7O9 and a molecular weight of 922.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID3012173
Molecular FormulaC50H79N7O9
Molecular Weight922.22 g/mol
Exact Mass921.59
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C50H79N7O9/c1-35(2)32-41(48(63)54-40(46(52)61)33-37-24-16-14-17-25-37)55-49(64)45(36(3)58)57-44(60)30-21-13-11-9-7-5-4-6-8-10-12-20-29-43(59)53-39(28-22-23-31-51)47(62)56-42(50(65)66)34-38-26-18-15-19-27-38/h14-19,24-27,35-36,39-42,45,58H,4-13,20-23,28-34,51H2,1-3H3,(H2,52,61)(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,60)(H,65,66)/t36?,39-,40-,41-,42-,45-/m0/s1
InChIKeyOBNBQXXFFBKOIN-KRIUNDNRSA-N
XLogP4.48
TPSA272.14 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.22
LogP ≤ 54.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 3012173) is (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OBNBQXXFFBKOIN-KRIUNDNRSA-N. The full InChI is InChI=1S/C50H79N7O9/c1-35(2)32-41(48(63)54-40(46(52)61)33-37-24-16-14-17-25-37)55-49(64)45(36(3)58)57-44(60)30-21-13-11-9-7-5-4-6-8-10-12-20-29-43(59)53-39(28-22-23-31-51)47(62)56-42(50(65)66)34-38-26-18-15-19-27-38/h14-19,24-27,35-36,39-42,45,58H,4-13,20-23,28-34,51H2,1-3H3,(H2,52,61)(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,60)(H,65,66)/t36?,39-,40-,41-,42-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 922.22 g/mol, XLogP of 4.48, 36 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3012173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).