(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide

C43H53N7O8S — CID 10306662

About (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 10306662) has the molecular formula C43H53N7O8S and a molecular weight of 828.01 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 10306662
• Molecular Formula: C43H53N7O8S
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.37
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• SMILES: CSC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C43H53N7O8S/c1-25(2)21-33(48-36(52)23-47-41(56)34(24-59-3)49-40(55)31(44)22-26-14-16-27(51)17-15-26)43(58)50-20-7-13-35(50)42(57)46-19-8-18-45-32-12-6-11-30-37(32)39(54)29-10-5-4-9-28(29)38(30)53/h4-6,9-12,14-17,25,31,33-35,45,51H,7-8,13,18-24,44H2,1-3H3,(H,46,57)(H,47,56)(H,48,52)(H,49,55)/t31-,33-,34-,35-/m0/s1
• InChIKey: QXYKOISHZAOLHJ-OZFLXDGESA-N
• XLogP: 2.14
• TPSA: 229.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (CID 10306662) is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is CSC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The InChIKey is QXYKOISHZAOLHJ-OZFLXDGESA-N. The full InChI is InChI=1S/C43H53N7O8S/c1-25(2)21-33(48-36(52)23-47-41(56)34(24-59-3)49-40(55)31(44)22-26-14-16-27(51)17-15-26)43(58)50-20-7-13-35(50)42(57)46-19-8-18-45-32-12-6-11-30-37(32)39(54)29-10-5-4-9-28(29)38(30)53/h4-6,9-12,14-17,25,31,33-35,45,51H,7-8,13,18-24,44H2,1-3H3,(H,46,57)(H,47,56)(H,48,52)(H,49,55)/t31-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 828.01 g/mol, XLogP of 2.14, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10306662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).