(2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide

C21H32N10O7 — CID 171550361

About (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide

(2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide (PubChem CID 171550361) has the molecular formula C21H32N10O7 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide
• PubChem CID: 171550361
• Molecular Formula: C21H32N10O7
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.25
• IUPAC Name: (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide
• SMILES: CN(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(N)=O)C(N)=O
• InChI: InChI=1S/C21H32N10O7/c1-31(2)11-18(35)28-14(19(22)36)7-8-17(34)29-16(6-4-13(33)10-27-25)21(38)30-15(20(23)37)5-3-12(32)9-26-24/h9-10,14-16H,3-8,11H2,1-2H3,(H2,22,36)(H2,23,37)(H,28,35)(H,29,34)(H,30,38)/t14-,15-,16-/m0/s1
• InChIKey: YXYSSNDTCDGAEM-JYJNAYRXSA-N
• XLogP: -3.95
• TPSA: 283.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide?

The IUPAC name of (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide (CID 171550361) is (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide?

The canonical SMILES for (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide is CN(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(N)=O)C(N)=O.

What is the InChIKey of (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide?

The InChIKey is YXYSSNDTCDGAEM-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H32N10O7/c1-31(2)11-18(35)28-14(19(22)36)7-8-17(34)29-16(6-4-13(33)10-27-25)21(38)30-15(20(23)37)5-3-12(32)9-26-24/h9-10,14-16H,3-8,11H2,1-2H3,(H2,22,36)(H2,23,37)(H,28,35)(H,29,34)(H,30,38)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide?

(2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide has a molecular weight of 536.55 g/mol, XLogP of -3.95, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]pentanediamide is sourced from PubChem (CID 171550361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).