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

C38H51N7O7 — CID 10123524

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

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 10123524) has the molecular formula C38H51N7O7 and a molecular weight of 717.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 10123524
• Molecular Formula: C38H51N7O7
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.38
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C38H51N7O7/c1-5-11-28(43-31(46)21-42-36(50)29(20-22(2)3)44-35(49)23(4)39)38(52)45-19-9-16-30(45)37(51)41-18-10-17-40-27-15-8-14-26-32(27)34(48)25-13-7-6-12-24(25)33(26)47/h6-8,12-15,22-23,28-30,40H,5,9-11,16-21,39H2,1-4H3,(H,41,51)(H,42,50)(H,43,46)(H,44,49)/t23-,28-,29-,30-/m0/s1
• InChIKey: RLHQLUVPKGIVCM-SUFMYBPMSA-N
• XLogP: 1.65
• TPSA: 208.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (CID 10123524) is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is RLHQLUVPKGIVCM-SUFMYBPMSA-N. The full InChI is InChI=1S/C38H51N7O7/c1-5-11-28(43-31(46)21-42-36(50)29(20-22(2)3)44-35(49)23(4)39)38(52)45-19-9-16-30(45)37(51)41-18-10-17-40-27-15-8-14-26-32(27)34(48)25-13-7-6-12-24(25)33(26)47/h6-8,12-15,22-23,28-30,40H,5,9-11,16-21,39H2,1-4H3,(H,41,51)(H,42,50)(H,43,46)(H,44,49)/t23-,28-,29-,30-/m0/s1.

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

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 717.87 g/mol, XLogP of 1.65, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10123524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).