methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C46H79N9O10S4 — CID 101090576

IUPACmethyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C46H79N9O10S4/c1-29(2)12-9-13-30(3)14-10-15-31(4)18-23-69-28-38(46(64)65-5)55-41(59)33(16-7-8-20-47)51-45(63)37(27-67)54-43(61)35(25-56)53-42(60)34(19-22-68-6)52-44(62)36(26-66)50-39(57)24-49-40(58)32-17-11-21-48-32/h12,14,18,32-38,48,56,66-67H,7-11,13,15-17,19-28,47H2,1-6H3,(H,49,58)(H,50,57)(H,51,63)(H,52,62)(H,53,60)(H,54,61)(H,55,59)/b30-14+,31-18+/t32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyBXISZXIZJBQISA-ZREOSFNJSA-N
MW1046.46 g/mol
LogP0.82
Rot. Bonds35

About methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 101090576) has the molecular formula C46H79N9O10S4 and a molecular weight of 1046.46 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID101090576
Molecular FormulaC46H79N9O10S4
Molecular Weight1046.46 g/mol
Exact Mass1045.48
IUPAC Namemethyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C46H79N9O10S4/c1-29(2)12-9-13-30(3)14-10-15-31(4)18-23-69-28-38(46(64)65-5)55-41(59)33(16-7-8-20-47)51-45(63)37(27-67)54-43(61)35(25-56)53-42(60)34(19-22-68-6)52-44(62)36(26-66)50-39(57)24-49-40(58)32-17-11-21-48-32/h12,14,18,32-38,48,56,66-67H,7-11,13,15-17,19-28,47H2,1-6H3,(H,49,58)(H,50,57)(H,51,63)(H,52,62)(H,53,60)(H,54,61)(H,55,59)/b30-14+,31-18+/t32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyBXISZXIZJBQISA-ZREOSFNJSA-N
XLogP0.82
TPSA288.28 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.46
LogP ≤ 50.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 101090579
methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 101122773
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 46947698
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 11505426
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145457434
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 22112685

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 101090576) is methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is BXISZXIZJBQISA-ZREOSFNJSA-N. The full InChI is InChI=1S/C46H79N9O10S4/c1-29(2)12-9-13-30(3)14-10-15-31(4)18-23-69-28-38(46(64)65-5)55-41(59)33(16-7-8-20-47)51-45(63)37(27-67)54-43(61)35(25-56)53-42(60)34(19-22-68-6)52-44(62)36(26-66)50-39(57)24-49-40(58)32-17-11-21-48-32/h12,14,18,32-38,48,56,66-67H,7-11,13,15-17,19-28,47H2,1-6H3,(H,49,58)(H,50,57)(H,51,63)(H,52,62)(H,53,60)(H,54,61)(H,55,59)/b30-14+,31-18+/t32-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 1046.46 g/mol, XLogP of 0.82, 35 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 101090576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).