(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide

C36H52N8O8 — CID 22837209

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide (PubChem CID 22837209) has the molecular formula C36H52N8O8 and a molecular weight of 724.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide
• PubChem CID: 22837209
• Molecular Formula: C36H52N8O8
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.39
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NCCNc1ccc(NCCN[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C36H52N8O8/c1-17(2)15-23(35(51)43-19(5)33(37)49)41-13-11-39-21-7-8-22(28-27(21)31(47)29-25(45)9-10-26(46)30(29)32(28)48)40-12-14-42-24(16-18(3)4)36(52)44-20(6)34(38)50/h7-10,17-20,23-24,39-42,45-46H,11-16H2,1-6H3,(H2,37,49)(H2,38,50)(H,43,51)(H,44,52)/t19-,20-,23-,24-/m0/s1
• InChIKey: NVNLOFSKAWOVLS-TZYAJKAJSA-N
• XLogP: 0.69
• TPSA: 267.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	10
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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide (CID 22837209) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide is CC(C)C[C@H](NCCNc1ccc(NCCN[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide?

The InChIKey is NVNLOFSKAWOVLS-TZYAJKAJSA-N. The full InChI is InChI=1S/C36H52N8O8/c1-17(2)15-23(35(51)43-19(5)33(37)49)41-13-11-39-21-7-8-22(28-27(21)31(47)29-25(45)9-10-26(46)30(29)32(28)48)40-12-14-42-24(16-18(3)4)36(52)44-20(6)34(38)50/h7-10,17-20,23-24,39-42,45-46H,11-16H2,1-6H3,(H2,37,49)(H2,38,50)(H,43,51)(H,44,52)/t19-,20-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide?

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide has a molecular weight of 724.86 g/mol, XLogP of 0.69, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-methylpentanamide is sourced from PubChem (CID 22837209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).