methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

C50H87N7O10 — CID 5273294

IUPACmethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C50H87N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(60)56-50(8,9)49(66)57-32-36(58)31-40(57)46(63)53-38(29-33(2)3)45(62)55-43(35(6)7)47(64)52-37(27-28-41(51)59)44(61)54-39(30-34(4)5)48(65)67-10/h15-16,18-19,33-40,43,58H,11-14,17,20-32H2,1-10H3,(H2,51,59)(H,52,64)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/b16-15+,19-18+/t36-,37-,38-,39-,40-,43-/m0/s1
InChIKeyGFSWHCMIBXWWFL-WZPPVUCJSA-N
MW946.28 g/mol
LogP4.78
Rot. Bonds33

About methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (PubChem CID 5273294) has the molecular formula C50H87N7O10 and a molecular weight of 946.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
PubChem CID5273294
Molecular FormulaC50H87N7O10
Molecular Weight946.28 g/mol
Exact Mass945.65
IUPAC Namemethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C50H87N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(60)56-50(8,9)49(66)57-32-36(58)31-40(57)46(63)53-38(29-33(2)3)45(62)55-43(35(6)7)47(64)52-37(27-28-41(51)59)44(61)54-39(30-34(4)5)48(65)67-10/h15-16,18-19,33-40,43,58H,11-14,17,20-32H2,1-10H3,(H2,51,59)(H,52,64)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/b16-15+,19-18+/t36-,37-,38-,39-,40-,43-/m0/s1
InChIKeyGFSWHCMIBXWWFL-WZPPVUCJSA-N
XLogP4.78
TPSA255.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.28
LogP ≤ 54.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (CID 5273294) is methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The InChIKey is GFSWHCMIBXWWFL-WZPPVUCJSA-N. The full InChI is InChI=1S/C50H87N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(60)56-50(8,9)49(66)57-32-36(58)31-40(57)46(63)53-38(29-33(2)3)45(62)55-43(35(6)7)47(64)52-37(27-28-41(51)59)44(61)54-39(30-34(4)5)48(65)67-10/h15-16,18-19,33-40,43,58H,11-14,17,20-32H2,1-10H3,(H2,51,59)(H,52,64)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/b16-15+,19-18+/t36-,37-,38-,39-,40-,43-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate has a molecular weight of 946.28 g/mol, XLogP of 4.78, 33 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 5273294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).