2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C26H45N5O5S — CID 130343238

IUPAC2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)CCCNC)C(=O)N(C)[C@H](C[C@@H](NC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C26H45N5O5S/c1-9-16(4)22(30-23(33)17(5)11-10-12-27-7)25(34)31(8)21(15(2)3)13-19(28-18(6)32)24-29-20(14-37-24)26(35)36/h14-17,19,21-22,27H,9-13H2,1-8H3,(H,28,32)(H,30,33)(H,35,36)/t16-,17-,19+,21+,22-/m0/s1
InChIKeyUKUSLQKVYAXNLT-BSPQIJSHSA-N
MW539.74 g/mol
LogP3.06
Rot. Bonds16

About 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 130343238) has the molecular formula C26H45N5O5S and a molecular weight of 539.74 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID130343238
Molecular FormulaC26H45N5O5S
Molecular Weight539.74 g/mol
Exact Mass539.31
IUPAC Name2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)CCCNC)C(=O)N(C)[C@H](C[C@@H](NC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C26H45N5O5S/c1-9-16(4)22(30-23(33)17(5)11-10-12-27-7)25(34)31(8)21(15(2)3)13-19(28-18(6)32)24-29-20(14-37-24)26(35)36/h14-17,19,21-22,27H,9-13H2,1-8H3,(H,28,32)(H,30,33)(H,35,36)/t16-,17-,19+,21+,22-/m0/s1
InChIKeyUKUSLQKVYAXNLT-BSPQIJSHSA-N
XLogP3.06
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 130343238) is 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](C)CCCNC)C(=O)N(C)[C@H](C[C@@H](NC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UKUSLQKVYAXNLT-BSPQIJSHSA-N. The full InChI is InChI=1S/C26H45N5O5S/c1-9-16(4)22(30-23(33)17(5)11-10-12-27-7)25(34)31(8)21(15(2)3)13-19(28-18(6)32)24-29-20(14-37-24)26(35)36/h14-17,19,21-22,27H,9-13H2,1-8H3,(H,28,32)(H,30,33)(H,35,36)/t16-,17-,19+,21+,22-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 539.74 g/mol, XLogP of 3.06, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130343238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).