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

C39H46N6O6 — CID 10147349

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

(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 10147349) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 10147349
• Molecular Formula: C39H46N6O6
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.35
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C39H46N6O6/c1-24(2)21-31(44-37(49)29(40)22-25-11-4-3-5-12-25)38(50)43-23-33(46)45-20-9-17-32(45)39(51)42-19-10-18-41-30-16-8-15-28-34(30)36(48)27-14-7-6-13-26(27)35(28)47/h3-8,11-16,24,29,31-32,41H,9-10,17-23,40H2,1-2H3,(H,42,51)(H,43,50)(H,44,49)/t29-,31-,32-/m0/s1
• InChIKey: DQMYNRHBNVKNQM-GOBOWQCMSA-N
• XLogP: 2.59
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (CID 10147349) is (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.

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

The InChIKey is DQMYNRHBNVKNQM-GOBOWQCMSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-24(2)21-31(44-37(49)29(40)22-25-11-4-3-5-12-25)38(50)43-23-33(46)45-20-9-17-32(45)39(51)42-19-10-18-41-30-16-8-15-28-34(30)36(48)27-14-7-6-13-26(27)35(28)47/h3-8,11-16,24,29,31-32,41H,9-10,17-23,40H2,1-2H3,(H,42,51)(H,43,50)(H,44,49)/t29-,31-,32-/m0/s1.

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

(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 694.83 g/mol, XLogP of 2.59, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10147349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).