(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

C21H33N7O5S2 — CID 146682174

IUPAC(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1csc([C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(C)=O)n1)C(=O)O
InChIInChI=1S/C21H33N7O5S2/c1-12(29)25-13(5-3-8-24-21(22)23)19(31)28-9-4-6-16(28)18-27-15(11-35-18)17(30)26-14(20(32)33)7-10-34-2/h11,13-14,16H,3-10H2,1-2H3,(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24)/t13-,14-,16-/m0/s1
InChIKeyAFLLGKMKWFZARJ-DZKIICNBSA-N
MW527.67 g/mol
LogP0.30
Rot. Bonds13

About (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 146682174) has the molecular formula C21H33N7O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID146682174
Molecular FormulaC21H33N7O5S2
Molecular Weight527.67 g/mol
Exact Mass527.20
IUPAC Name(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1csc([C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(C)=O)n1)C(=O)O
InChIInChI=1S/C21H33N7O5S2/c1-12(29)25-13(5-3-8-24-21(22)23)19(31)28-9-4-6-16(28)18-27-15(11-35-18)17(30)26-14(20(32)33)7-10-34-2/h11,13-14,16H,3-10H2,1-2H3,(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24)/t13-,14-,16-/m0/s1
InChIKeyAFLLGKMKWFZARJ-DZKIICNBSA-N
XLogP0.30
TPSA193.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 146682174) is (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1csc([C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(C)=O)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AFLLGKMKWFZARJ-DZKIICNBSA-N. The full InChI is InChI=1S/C21H33N7O5S2/c1-12(29)25-13(5-3-8-24-21(22)23)19(31)28-9-4-6-16(28)18-27-15(11-35-18)17(30)26-14(20(32)33)7-10-34-2/h11,13-14,16H,3-10H2,1-2H3,(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 527.67 g/mol, XLogP of 0.30, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 146682174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).