(2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C28H30N6O6 — CID 25108397

About (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 25108397) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 25108397
• Molecular Formula: C28H30N6O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: O=C(CNC(=O)[C@@H]1CCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]3CCCN3)cc1C2=O
• InChI: InChI=1S/C28H30N6O6/c35-23(13-31-27(39)21-3-1-9-29-21)33-15-5-7-17-19(11-15)25(37)18-8-6-16(12-20(18)26(17)38)34-24(36)14-32-28(40)22-4-2-10-30-22/h5-8,11-12,21-22,29-30H,1-4,9-10,13-14H2,(H,31,39)(H,32,40)(H,33,35)(H,34,36)/t21-,22-/m0/s1
• InChIKey: LKMNTIQVLRBUFZ-VXKWHMMOSA-N
• XLogP: 0.08
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 25108397) is (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is O=C(CNC(=O)[C@@H]1CCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]3CCCN3)cc1C2=O.

What is the InChIKey of (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is LKMNTIQVLRBUFZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30N6O6/c35-23(13-31-27(39)21-3-1-9-29-21)33-15-5-7-17-19(11-15)25(37)18-8-6-16(12-20(18)26(17)38)34-24(36)14-32-28(40)22-4-2-10-30-22/h5-8,11-12,21-22,29-30H,1-4,9-10,13-14H2,(H,31,39)(H,32,40)(H,33,35)(H,34,36)/t21-,22-/m0/s1.

What are the key properties of (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 0.08, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[9,10-dioxo-6-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]anthracen-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25108397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).