1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

C16H27N9O5S2 — CID 137437581

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437581) has the molecular formula C16H27N9O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437581
• Molecular Formula: C16H27N9O5S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCC1=CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)CC1
• InChI: InChI=1S/C16H27N9O5S2/c17-7-10-3-5-25(6-4-10)12-1-2-13(32(29,30)20-9-11(26)8-18)15(31(19,27)28)14(12)16-21-23-24-22-16/h1-3,11,20,23-24,26H,4-9,17-18H2,(H,21,22)(H2,19,27,28)/t11-/m1/s1
• InChIKey: XKPNNKKHAUCKAR-LLVKDONJSA-N
• XLogP: -3.70
• TPSA: 230.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437581) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC1=CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)CC1.

What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is XKPNNKKHAUCKAR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H27N9O5S2/c17-7-10-3-5-25(6-4-10)12-1-2-13(32(29,30)20-9-11(26)8-18)15(31(19,27)28)14(12)16-21-23-24-22-16/h1-3,11,20,23-24,26H,4-9,17-18H2,(H,21,22)(H2,19,27,28)/t11-/m1/s1.

What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 489.58 g/mol, XLogP of -3.70, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).