3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid

C27H30N6O8S — CID 165429994

About 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid

3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid (PubChem CID 165429994) has the molecular formula C27H30N6O8S and a molecular weight of 598.64 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid
• PubChem CID: 165429994
• Molecular Formula: C27H30N6O8S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.18
• IUPAC Name: 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid
• SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O
• InChI: InChI=1S/C27H30N6O8S/c28-13-23(34)31-15-25(36)32-16-24(35)30-14-22(42(39,40)41)27(38)29-12-11-26(37)33-17-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)33/h1-8,22H,11-17,28H2,(H,29,38)(H,30,35)(H,31,34)(H,32,36)(H,39,40,41)
• InChIKey: WZKLQRYKVUXLJY-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 217.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid?

The IUPAC name of 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid (CID 165429994) is 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid.

What is the SMILES notation for 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid?

The canonical SMILES for 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid is NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O.

What is the InChIKey of 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid?

The InChIKey is WZKLQRYKVUXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O8S/c28-13-23(34)31-15-25(36)32-16-24(35)30-14-22(42(39,40)41)27(38)29-12-11-26(37)33-17-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)33/h1-8,22H,11-17,28H2,(H,29,38)(H,30,35)(H,31,34)(H,32,36)(H,39,40,41).

What are the key properties of 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid?

3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid has a molecular weight of 598.64 g/mol, XLogP of -2.00, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 165429994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).