2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C33H60N22O12 — CID 158429079

About 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 158429079) has the molecular formula C33H60N22O12 and a molecular weight of 956.98 g/mol. Its IUPAC name is 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 158429079
• Molecular Formula: C33H60N22O12
• Molecular Weight: 956.98 g/mol
• Exact Mass: 956.48
• IUPAC Name: 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)NCCN=[N+]=[N-])CC(=O)NCCN=[N+]=[N-].CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)O.[N-]=[N+]=NCCN.[N-]=[N+]=NCCNC(=O)CCCC(=O)NCCN=[N+]=[N-]
• InChI: InChI=1S/C13H23N9O4.C9H16N8O2.C9H15NO6.C2H6N4/c1-13(2,3)26-12(25)22(8-10(23)16-4-6-18-20-14)9-11(24)17-5-7-19-21-15;10-16-14-6-4-12-8(18)2-1-3-9(19)13-5-7-15-17-11;1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14;3-1-2-5-6-4/h4-9H2,1-3H3,(H,16,23)(H,17,24);1-7H2,(H,12,18)(H,13,19);4-5H2,1-3H3,(H,11,12)(H,13,14);1-3H2
• InChIKey: HBKUYLVWRWCIJS-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 519.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.98
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 158429079) is 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)NCCN=[N+]=[N-])CC(=O)NCCN=[N+]=[N-].CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)O.[N-]=[N+]=NCCN.[N-]=[N+]=NCCNC(=O)CCCC(=O)NCCN=[N+]=[N-].

What is the InChIKey of 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is HBKUYLVWRWCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N9O4.C9H16N8O2.C9H15NO6.C2H6N4/c1-13(2,3)26-12(25)22(8-10(23)16-4-6-18-20-14)9-11(24)17-5-7-19-21-15;10-16-14-6-4-12-8(18)2-1-3-9(19)13-5-7-15-17-11;1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14;3-1-2-5-6-4/h4-9H2,1-3H3,(H,16,23)(H,17,24);1-7H2,(H,12,18)(H,13,19);4-5H2,1-3H3,(H,11,12)(H,13,14);1-3H2.

What are the key properties of 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 956.98 g/mol, XLogP of 2.73, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 158429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).