(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione

C28H36N2O6S2 — CID 11856329

IUPAC(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione
SMILESCc1ccccc1C[C@H](CSSC[C@@H](Cc1ccccc1C)C(=O)C(=O)[C@@H](O)CN)C(=O)C(=O)C(O)CN
InChIInChI=1S/C28H36N2O6S2/c1-17-7-3-5-9-19(17)11-21(25(33)27(35)23(31)13-29)15-37-38-16-22(26(34)28(36)24(32)14-30)12-20-10-6-4-8-18(20)2/h3-10,21-24,31-32H,11-16,29-30H2,1-2H3/t21-,22-,23+,24?/m1/s1
InChIKeyOCPPDJKUZLIXOV-KEUGWDJXSA-N
MW560.74 g/mol
LogP1.62
Rot. Bonds17

About (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione

(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione (PubChem CID 11856329) has the molecular formula C28H36N2O6S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione
PubChem CID11856329
Molecular FormulaC28H36N2O6S2
Molecular Weight560.74 g/mol
Exact Mass560.20
IUPAC Name(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione
SMILESCc1ccccc1C[C@H](CSSC[C@@H](Cc1ccccc1C)C(=O)C(=O)[C@@H](O)CN)C(=O)C(=O)C(O)CN
InChIInChI=1S/C28H36N2O6S2/c1-17-7-3-5-9-19(17)11-21(25(33)27(35)23(31)13-29)15-37-38-16-22(26(34)28(36)24(32)14-30)12-20-10-6-4-8-18(20)2/h3-10,21-24,31-32H,11-16,29-30H2,1-2H3/t21-,22-,23+,24?/m1/s1
InChIKeyOCPPDJKUZLIXOV-KEUGWDJXSA-N
XLogP1.62
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione with MolForge

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Related Compounds

2-(aminomethyl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 62081363
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
3-amino-2-hydroxy-N-[2-(2-methylphenyl)ethyl]propanamide
CID 115180788
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201
4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid
CID 112517831
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione?
The IUPAC name of (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione (CID 11856329) is (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione.
What is the SMILES notation for (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione?
The canonical SMILES for (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione is Cc1ccccc1C[C@H](CSSC[C@@H](Cc1ccccc1C)C(=O)C(=O)[C@@H](O)CN)C(=O)C(=O)C(O)CN.
What is the InChIKey of (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione?
The InChIKey is OCPPDJKUZLIXOV-KEUGWDJXSA-N. The full InChI is InChI=1S/C28H36N2O6S2/c1-17-7-3-5-9-19(17)11-21(25(33)27(35)23(31)13-29)15-37-38-16-22(26(34)28(36)24(32)14-30)12-20-10-6-4-8-18(20)2/h3-10,21-24,31-32H,11-16,29-30H2,1-2H3/t21-,22-,23+,24?/m1/s1.
What are the key properties of (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione?
(2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione has a molecular weight of 560.74 g/mol, XLogP of 1.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-amino-5-[[[(2S)-6-amino-5-hydroxy-2-[(2-methylphenyl)methyl]-3,4-dioxohexyl]disulfanyl]methyl]-2-hydroxy-6-(2-methylphenyl)hexane-3,4-dione is sourced from PubChem (CID 11856329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).