(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide

C28H38N6O6S2 — CID 24883233

About (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide (PubChem CID 24883233) has the molecular formula C28H38N6O6S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide
• PubChem CID: 24883233
• Molecular Formula: C28H38N6O6S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.23
• IUPAC Name: (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide
• SMILES: CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
• InChI: InChI=1S/C28H38N6O6S2/c1-41-13-7-15(29)27(39)33-11-9-31-17-3-4-18(32-10-12-34-28(40)16(30)8-14-42-2)22-21(17)25(37)23-19(35)5-6-20(36)24(23)26(22)38/h3-6,15-16,31-32,35-36H,7-14,29-30H2,1-2H3,(H,33,39)(H,34,40)/t15-,16-/m0/s1
• InChIKey: ZCXAWHROKRWMPY-HOTGVXAUSA-N
• XLogP: 1.09
• TPSA: 208.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide?

The IUPAC name of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide (CID 24883233) is (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O.

What is the InChIKey of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide?

The InChIKey is ZCXAWHROKRWMPY-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H38N6O6S2/c1-41-13-7-15(29)27(39)33-11-9-31-17-3-4-18(32-10-12-34-28(40)16(30)8-14-42-2)22-21(17)25(37)23-19(35)5-6-20(36)24(23)26(22)38/h3-6,15-16,31-32,35-36H,7-14,29-30H2,1-2H3,(H,33,39)(H,34,40)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide?

(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 618.78 g/mol, XLogP of 1.09, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 24883233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).