(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide

C32H38N4O3S2 — CID 59792298

IUPAC(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide
SMILESCc1nc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CNC(C)(C)C)ccc43)c3ccccc3)ccc2s1
InChIInChI=1S/C32H38N4O3S2/c1-21-34-29-18-25(14-16-30(29)40-21)41(38,39)36-28(23-9-6-5-7-10-23)19-31(37)35-27-12-8-11-24-17-22(13-15-26(24)27)20-33-32(2,3)4/h5-7,9-10,13-18,27-28,33,36H,8,11-12,19-20H2,1-4H3,(H,35,37)/t27-,28-/m1/s1
InChIKeyNMSVDURWBNMJHU-VSGBNLITSA-N
MW590.82 g/mol
LogP6.10
Rot. Bonds9

About (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide (PubChem CID 59792298) has the molecular formula C32H38N4O3S2 and a molecular weight of 590.82 g/mol. Its IUPAC name is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide
PubChem CID59792298
Molecular FormulaC32H38N4O3S2
Molecular Weight590.82 g/mol
Exact Mass590.24
IUPAC Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide
SMILESCc1nc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CNC(C)(C)C)ccc43)c3ccccc3)ccc2s1
InChIInChI=1S/C32H38N4O3S2/c1-21-34-29-18-25(14-16-30(29)40-21)41(38,39)36-28(23-9-6-5-7-10-23)19-31(37)35-27-12-8-11-24-17-22(13-15-26(24)27)20-33-32(2,3)4/h5-7,9-10,13-18,27-28,33,36H,8,11-12,19-20H2,1-4H3,(H,35,37)/t27-,28-/m1/s1
InChIKeyNMSVDURWBNMJHU-VSGBNLITSA-N
XLogP6.10
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide (CID 59792298) is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide is Cc1nc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CNC(C)(C)C)ccc43)c3ccccc3)ccc2s1.
What is the InChIKey of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is NMSVDURWBNMJHU-VSGBNLITSA-N. The full InChI is InChI=1S/C32H38N4O3S2/c1-21-34-29-18-25(14-16-30(29)40-21)41(38,39)36-28(23-9-6-5-7-10-23)19-31(37)35-27-12-8-11-24-17-22(13-15-26(24)27)20-33-32(2,3)4/h5-7,9-10,13-18,27-28,33,36H,8,11-12,19-20H2,1-4H3,(H,35,37)/t27-,28-/m1/s1.
What are the key properties of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide?
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 590.82 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 59792298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).