(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C50H82N4O8S2 — CID 146358963

IUPAC(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CN(C(C)=O)C(CC(C)C)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C50H82N4O8S2/c1-13-43(51-41(11)55)47(57)52-44(49(59)60)32-63-28-26-39(9)24-16-21-37(7)22-17-25-40(10)31-54(42(12)56)46(30-35(4)5)48(58)53-45(50(61)62)33-64-29-27-38(8)23-15-20-36(6)19-14-18-34(2)3/h18,20-21,25-27,35,43-46H,13-17,19,22-24,28-33H2,1-12H3,(H,51,55)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b36-20+,37-21+,38-27+,39-26+,40-25+/t43-,44+,45+,46?/m1/s1
InChIKeyDAFQOJJMSYSFAP-VHYFHODJSA-N
MW931.36 g/mol
LogP9.59
Rot. Bonds33

About (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 146358963) has the molecular formula C50H82N4O8S2 and a molecular weight of 931.36 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID146358963
Molecular FormulaC50H82N4O8S2
Molecular Weight931.36 g/mol
Exact Mass930.56
IUPAC Name(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CN(C(C)=O)C(CC(C)C)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C50H82N4O8S2/c1-13-43(51-41(11)55)47(57)52-44(49(59)60)32-63-28-26-39(9)24-16-21-37(7)22-17-25-40(10)31-54(42(12)56)46(30-35(4)5)48(58)53-45(50(61)62)33-64-29-27-38(8)23-15-20-36(6)19-14-18-34(2)3/h18,20-21,25-27,35,43-46H,13-17,19,22-24,28-33H2,1-12H3,(H,51,55)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b36-20+,37-21+,38-27+,39-26+,40-25+/t43-,44+,45+,46?/m1/s1
InChIKeyDAFQOJJMSYSFAP-VHYFHODJSA-N
XLogP9.59
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.36
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
(2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368693
2-(2-acetamidohexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143996642
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 87839002
(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 90715909
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87301259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 146358963) is (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CN(C(C)=O)C(CC(C)C)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is DAFQOJJMSYSFAP-VHYFHODJSA-N. The full InChI is InChI=1S/C50H82N4O8S2/c1-13-43(51-41(11)55)47(57)52-44(49(59)60)32-63-28-26-39(9)24-16-21-37(7)22-17-25-40(10)31-54(42(12)56)46(30-35(4)5)48(58)53-45(50(61)62)33-64-29-27-38(8)23-15-20-36(6)19-14-18-34(2)3/h18,20-21,25-27,35,43-46H,13-17,19,22-24,28-33H2,1-12H3,(H,51,55)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b36-20+,37-21+,38-27+,39-26+,40-25+/t43-,44+,45+,46?/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 931.36 g/mol, XLogP of 9.59, 33 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 146358963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).