2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid

C19H31N11O6 — CID 44552442

About 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid

2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid (PubChem CID 44552442) has the molecular formula C19H31N11O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
• PubChem CID: 44552442
• Molecular Formula: C19H31N11O6
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
• SMILES: [N-]=[N+]=NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C19H31N11O6/c20-19(21)23-3-1-2-11-16(34)24-8-14(31)27-12(7-15(32)33)17(35)26-10-6-13(18(36)28-11)30(9-10)5-4-25-29-22/h10-13H,1-9H2,(H,24,34)(H,26,35)(H,27,31)(H,28,36)(H,32,33)(H4,20,21,23)/t10-,11-,12-,13-/m0/s1
• InChIKey: IYTCYVYMVHEUIX-CYDGBPFRSA-N
• XLogP: -3.52
• TPSA: 270.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid (CID 44552442) is 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid is [N-]=[N+]=NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid?

The InChIKey is IYTCYVYMVHEUIX-CYDGBPFRSA-N. The full InChI is InChI=1S/C19H31N11O6/c20-19(21)23-3-1-2-11-16(34)24-8-14(31)27-12(7-15(32)33)17(35)26-10-6-13(18(36)28-11)30(9-10)5-4-25-29-22/h10-13H,1-9H2,(H,24,34)(H,26,35)(H,27,31)(H,28,36)(H,32,33)(H4,20,21,23)/t10-,11-,12-,13-/m0/s1.

What are the key properties of 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid?

2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid has a molecular weight of 509.53 g/mol, XLogP of -3.52, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid is sourced from PubChem (CID 44552442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).