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

C16H26FN9O5S2 — CID 137437557

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

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437557) has the molecular formula C16H26FN9O5S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437557
• Molecular Formula: C16H26FN9O5S2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C16H26FN9O5S2/c17-11-8-26(4-3-9(11)5-18)12-1-2-13(33(30,31)21-7-10(27)6-19)15(32(20,28)29)14(12)16-22-24-25-23-16/h1-2,9-11,21,27H,3-8,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t9-,10-,11+/m1/s1
• InChIKey: RCMKPCGNFHPGLH-MXWKQRLJSA-N
• XLogP: -2.76
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437557) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-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-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.

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

The InChIKey is RCMKPCGNFHPGLH-MXWKQRLJSA-N. The full InChI is InChI=1S/C16H26FN9O5S2/c17-11-8-26(4-3-9(11)5-18)12-1-2-13(33(30,31)21-7-10(27)6-19)15(32(20,28)29)14(12)16-22-24-25-23-16/h1-2,9-11,21,27H,3-8,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t9-,10-,11+/m1/s1.

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

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 507.57 g/mol, XLogP of -2.76, 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-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).