(2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene

C36H46N4O9 — CID 170732911

About (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene

(2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene (PubChem CID 170732911) has the molecular formula C36H46N4O9 and a molecular weight of 678.78 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene
• PubChem CID: 170732911
• Molecular Formula: C36H46N4O9
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.33
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene
• SMILES: Cc1c2ccccc2cc2ccccc12.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CNC(=O)C1CCCCC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C21H34N4O9.C15H12/c26-16(12-23-18(29)13-6-2-1-3-7-13)22-11-5-4-8-14(19(30)31)24-21(34)25-15(20(32)33)9-10-17(27)28;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h13-15H,1-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)(H,32,33)(H2,24,25,34);2-10H,1H3/t14-,15-;/m0./s1
• InChIKey: LIMJQGPXJOGUCR-YYLIZZNMSA-N
• XLogP: 4.34
• TPSA: 211.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene (CID 170732911) is (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene is Cc1c2ccccc2cc2ccccc12.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CNC(=O)C1CCCCC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene?

The InChIKey is LIMJQGPXJOGUCR-YYLIZZNMSA-N. The full InChI is InChI=1S/C21H34N4O9.C15H12/c26-16(12-23-18(29)13-6-2-1-3-7-13)22-11-5-4-8-14(19(30)31)24-21(34)25-15(20(32)33)9-10-17(27)28;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h13-15H,1-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)(H,32,33)(H2,24,25,34);2-10H,1H3/t14-,15-;/m0./s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene?

(2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene has a molecular weight of 678.78 g/mol, XLogP of 4.34, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene is sourced from PubChem (CID 170732911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).