(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide

C48H62Br2N8O8 — CID 14128423

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide (PubChem CID 14128423) has the molecular formula C48H62Br2N8O8 and a molecular weight of 1038.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide
• PubChem CID: 14128423
• Molecular Formula: C48H62Br2N8O8
• Molecular Weight: 1038.88 g/mol
• Exact Mass: 1036.31
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide
• SMILES: Br.Br.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O
• InChI: InChI=1S/C48H60N8O8.2BrH/c1-27(2)23-35(55-45(61)31(49)25-29-11-7-5-8-12-29)47(63)53-21-19-51-33-15-16-34(40-39(33)43(59)41-37(57)17-18-38(58)42(41)44(40)60)52-20-22-54-48(64)36(24-28(3)4)56-46(62)32(50)26-30-13-9-6-10-14-30;;/h5-18,27-28,31-32,35-36,51-52,57-58H,19-26,49-50H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62);2*1H/t31-,32-,35-,36-;;/m0../s1
• InChIKey: RIJLZZWPVQZFIN-VOUDEDSGSA-N
• XLogP: 4.29
• TPSA: 267.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.88
LogP ≤ 5	4.29
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)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide (CID 14128423) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide is Br.Br.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide?

The InChIKey is RIJLZZWPVQZFIN-VOUDEDSGSA-N. The full InChI is InChI=1S/C48H60N8O8.2BrH/c1-27(2)23-35(55-45(61)31(49)25-29-11-7-5-8-12-29)47(63)53-21-19-51-33-15-16-34(40-39(33)43(59)41-37(57)17-18-38(58)42(41)44(40)60)52-20-22-54-48(64)36(24-28(3)4)56-46(62)32(50)26-30-13-9-6-10-14-30;;/h5-18,27-28,31-32,35-36,51-52,57-58H,19-26,49-50H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62);2*1H/t31-,32-,35-,36-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide?

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide has a molecular weight of 1038.88 g/mol, XLogP of 4.29, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide is sourced from PubChem (CID 14128423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).