(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

C33H40N8O5S — CID 54447100

IUPAC(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESNc1ccc([C@@H](O)CNC[C@H]2CCc3cc(S(=O)(=O)Nc4ccc(-n5nnn(CCC6CC7CCC6C7)c5=O)cc4)ccc3O2)cn1
InChIInChI=1S/C33H40N8O5S/c34-32-12-4-25(18-36-32)30(42)20-35-19-28-9-3-24-17-29(10-11-31(24)46-28)47(44,45)37-26-5-7-27(8-6-26)41-33(43)40(38-39-41)14-13-23-16-21-1-2-22(23)15-21/h4-8,10-12,17-18,21-23,28,30,35,37,42H,1-3,9,13-16,19-20H2,(H2,34,36)/t21?,22?,23?,28-,30+/m1/s1
InChIKeyWSHCYEDILOBMKG-RYSHBTCHSA-N
MW660.80 g/mol
LogP3.05
Rot. Bonds12

About (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 54447100) has the molecular formula C33H40N8O5S and a molecular weight of 660.80 g/mol. Its IUPAC name is (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

Compound Name(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
PubChem CID54447100
Molecular FormulaC33H40N8O5S
Molecular Weight660.80 g/mol
Exact Mass660.28
IUPAC Name(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESNc1ccc([C@@H](O)CNC[C@H]2CCc3cc(S(=O)(=O)Nc4ccc(-n5nnn(CCC6CC7CCC6C7)c5=O)cc4)ccc3O2)cn1
InChIInChI=1S/C33H40N8O5S/c34-32-12-4-25(18-36-32)30(42)20-35-19-28-9-3-24-17-29(10-11-31(24)46-28)47(44,45)37-26-5-7-27(8-6-26)41-33(43)40(38-39-41)14-13-23-16-21-1-2-22(23)15-21/h4-8,10-12,17-18,21-23,28,30,35,37,42H,1-3,9,13-16,19-20H2,(H2,34,36)/t21?,22?,23?,28-,30+/m1/s1
InChIKeyWSHCYEDILOBMKG-RYSHBTCHSA-N
XLogP3.05
TPSA179.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The IUPAC name of (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (CID 54447100) is (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.
What is the SMILES notation for (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The canonical SMILES for (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is Nc1ccc([C@@H](O)CNC[C@H]2CCc3cc(S(=O)(=O)Nc4ccc(-n5nnn(CCC6CC7CCC6C7)c5=O)cc4)ccc3O2)cn1.
What is the InChIKey of (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The InChIKey is WSHCYEDILOBMKG-RYSHBTCHSA-N. The full InChI is InChI=1S/C33H40N8O5S/c34-32-12-4-25(18-36-32)30(42)20-35-19-28-9-3-24-17-29(10-11-31(24)46-28)47(44,45)37-26-5-7-27(8-6-26)41-33(43)40(38-39-41)14-13-23-16-21-1-2-22(23)15-21/h4-8,10-12,17-18,21-23,28,30,35,37,42H,1-3,9,13-16,19-20H2,(H2,34,36)/t21?,22?,23?,28-,30+/m1/s1.
What are the key properties of (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 660.80 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-N-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxotetrazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 54447100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).