1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H23N9O5S2 — CID 137424860

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424860) has the molecular formula C15H23N9O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137424860
• Molecular Formula: C15H23N9O5S2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.13
• IUPAC Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCC1=CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)C1
• InChI: InChI=1S/C15H23N9O5S2/c16-5-9-3-4-24(8-9)11-1-2-12(31(28,29)19-7-10(25)6-17)14(30(18,26)27)13(11)15-20-22-23-21-15/h1-3,10,19,25H,4-8,16-17H2,(H2,18,26,27)(H,20,21,22,23)/t10-/m1/s1
• InChIKey: UTOBUGKFFQUTRB-SNVBAGLBSA-N
• XLogP: -3.18
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424860) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC1=CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)C1.

What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is UTOBUGKFFQUTRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H23N9O5S2/c16-5-9-3-4-24(8-9)11-1-2-12(31(28,29)19-7-10(25)6-17)14(30(18,26)27)13(11)15-20-22-23-21-15/h1-3,10,19,25H,4-8,16-17H2,(H2,18,26,27)(H,20,21,22,23)/t10-/m1/s1.

What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 473.54 g/mol, XLogP of -3.18, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).